NP-MRD: Showing NP-Card for Palustrisoic acid B (NP0018011)

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Record Information

Version

2.0

Created at

2021-01-06 02:38:06 UTC

Updated at

2021-07-15 17:27:03 UTC

NP-MRD ID

NP0018011

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Palustrisoic acid B

Provided By

NPAtlas

Description

Palustrisoic acid B is also known as palustrisoate b. Palustrisoic acid B is found in Fomitopsis palustris. Based on a literature review very few articles have been published on Palustrisoic acid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042107383D          

103106  0  0  0  0            999 V2000
   -9.3627   -1.4393    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5491   -0.4339    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410   -0.7841    0.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4479   -0.1179   -0.9707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0277   -0.3231   -1.3527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8394    0.5247   -2.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    0.0358   -0.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2036   -0.7933    0.9164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7858   -1.3063    1.3005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9743   -0.2093    0.7044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2199    1.0414    1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -0.4910    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -0.2939   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    0.3836   -1.6607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9204    0.7667   -1.5558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0534    2.1015   -1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -0.1887   -0.6857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5025   -1.5669   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.8183   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3736   -2.3212   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.2914   -1.8248 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6055   -0.8369   -1.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3032   -0.1516   -0.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6454   -0.5850   -0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    0.2535   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5488    1.4609   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676   -0.3568   -0.5762 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2028    0.6297   -0.7985 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4738   -0.2107   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1737    1.1917   -2.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1877    1.6649    0.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2599    2.6741    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0481    2.6311   -0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4190    3.7033    1.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436   -0.4179    0.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1209    0.6909    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -1.6992    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -0.4375    0.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5814   -1.3373    1.7454 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1278   -0.9651    1.9072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9079    0.9709    0.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2129    1.5633    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3095    1.3066    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2354    0.4798    0.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7446    2.6503    0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4240   -1.4665    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9096   -2.4563    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0232   -1.8786    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064   -0.4253    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1429   -0.3386   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6577    1.0091   -0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431   -1.3723   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650    0.7249   -3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242   -0.0438   -3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    1.5247   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    1.1302   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -0.2282    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048   -1.6942    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -2.3114    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.3030    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788    1.2760    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.9163    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.8473    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    1.2980   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -0.3011   -2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    0.6899   -2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    2.6384   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -1.4022   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -2.0571   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -2.2674   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -2.8436   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -2.7407   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -2.4920   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.7390   -2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    0.8003   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -0.5428   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -1.9219   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    0.9268   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033   -1.2899   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1468   -0.6528    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3599    0.3855   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485   -0.8476    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -0.9144   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024    2.0793   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693    1.1199    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2244    2.1831    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917    3.8339    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    1.6370    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    0.6235    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.7560    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -2.2299    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312   -1.4578    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719   -2.3631    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    0.6018    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -2.4124    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -1.1110    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -1.8376    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -0.1581    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5028    1.6140   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8558    2.3145    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2962    3.0929   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 39 40  1  0  0  0  0
  2 41  1  0  0  0  0
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 17  7  1  0  0  0  0
 38 19  1  0  0  0  0
 17 10  1  0  0  0  0
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  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  0  0  0  0
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  4 50  1  0  0  0  0
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M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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   -8.5491   -0.4339    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0277   -0.3231   -1.3527 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307042107383D          

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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
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 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 38  1  0  0  0  0
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 39 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 17  7  1  0  0  0  0
 38 19  1  0  0  0  0
 17 10  1  0  0  0  0
 40 12  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  6  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  7 56  1  1  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
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 42100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 45103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018011

> <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])([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([H])([H])C(=C([H])[H])[C@@]([H])(C(=O)O[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/C37H58O8/c1-21(23(3)32(42)43)10-11-22(2)24-14-17-36(8)25-12-13-27-33(4,5)29(45-31(41)20-34(6,44)19-30(39)40)15-16-35(27,7)26(25)18-28(38)37(24,36)9/h22-24,27-29,38,44H,1,10-20H2,2-9H3,(H,39,40)(H,42,43)/t22-,23+,24-,27+,28+,29+,34+,35-,36+,37+/m1/s1

> <INCHI_KEY>
PDPHXWNFSFMLOA-IIMCFSKWSA-N

> <FORMULA>
C37H58O8

> <MOLECULAR_WEIGHT>
630.863

> <EXACT_MASS>
630.413168828

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.05625649871402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R)-6-[(2S,5S,7R,11S,14R,15R,16S)-5-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
5.672769521333333

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.692499011847645

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.06672041404748

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29497121549037286

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
171.87310000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R)-6-[(2S,5S,7R,11S,14R,15R,16S)-5-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
   -9.3627   -1.4393    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5491   -0.4339    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410   -0.7841    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479   -0.1179   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277   -0.3231   -1.3527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8394    0.5247   -2.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    0.0358   -0.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2036   -0.7933    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -1.3063    1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -0.2093    0.7044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2199    1.0414    1.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -0.4910    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -0.2939   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527    0.3836   -1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0534    2.1015   -1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -0.1887   -0.6857 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4984   -0.8183   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1928   -0.2914   -1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -0.8369   -1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   -0.1516   -0.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2028    0.6297   -0.7985 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1724   -0.4375    0.6809 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5814   -1.3373    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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 42101  1  0
 42102  1  0
 45103  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      -9.363  -1.439   0.216  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.549  -0.434   0.288  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.041  -0.784   0.193  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.448  -0.118  -0.971  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.028  -0.323  -1.353  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.839   0.525  -2.632  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.038   0.036  -0.325  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.204  -0.793   0.916  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.786  -1.306   1.301  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.974  -0.209   0.704  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.220   1.041   1.482  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.518  -0.491   0.659  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.095  -0.294  -0.493  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.453   0.384  -1.661  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.920   0.767  -1.556  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.053   2.102  -1.188  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.606  -0.189  -0.686  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.502  -1.567  -1.308  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.498  -0.818  -0.612  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.374  -2.321  -0.765  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.193  -0.291  -1.825  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.606  -0.837  -1.822  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.303  -0.152  -0.650  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.645  -0.585  -0.537  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.734   0.254  -0.733  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.549   1.461  -1.026  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.068  -0.357  -0.576  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.203   0.630  -0.799  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.474  -0.211  -0.590  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.174   1.192  -2.062  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.188   1.665   0.287  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.260   2.674   0.139  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.048   2.631  -0.820  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.419   3.703   1.070  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.644  -0.418   0.664  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.121   0.691   1.616  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.274  -1.699   1.217  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.172  -0.438   0.681  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.581  -1.337   1.745  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.128  -0.965   1.907  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.908   0.971   0.459  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.213   1.563   1.708  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.309   1.307   0.575  0.00  0.00           C+0
HETATM   44  O   UNK     0     -11.235   0.480   0.562  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.745   2.650   0.717  0.00  0.00           O+0
HETATM   46  H   UNK     0     -10.424  -1.466   0.254  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.910  -2.456   0.093  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.023  -1.879   0.074  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.706  -0.425   1.200  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.143  -0.339  -1.849  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.658   1.009  -0.839  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.943  -1.372  -1.726  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.865   0.725  -3.082  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.324  -0.044  -3.414  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.460   1.525  -2.400  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.180   1.130  -0.114  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.597  -0.228   1.793  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.805  -1.694   0.771  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.603  -2.311   0.933  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.712  -1.303   2.405  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.279   1.276   1.685  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.653   1.916   1.106  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.776   0.847   2.505  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.130   1.298  -1.903  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.292  -0.301  -2.544  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.297   0.690  -2.595  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.412   2.638  -1.704  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.588  -1.402  -2.417  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.545  -2.057  -1.145  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.291  -2.267  -0.968  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.323  -2.844  -0.520  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.528  -2.741  -0.181  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.103  -2.492  -1.840  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.691  -0.739  -2.716  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.256   0.800  -1.879  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.165  -0.543  -2.732  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.664  -1.922  -1.742  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.334   0.927  -0.909  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.203  -1.290  -1.141  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.147  -0.653   0.511  0.00  0.00           H+0
HETATM   81  H   UNK     0      11.360   0.386  -0.398  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.248  -0.848   0.315  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.562  -0.914  -1.434  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.702   2.079  -2.056  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.369   1.120   1.246  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.224   2.183   0.420  0.00  0.00           H+0
HETATM   87  H   UNK     0      11.292   3.834   1.566  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.976   1.637   1.024  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.213   0.624   1.789  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.515   0.756   2.517  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.636  -2.230   1.920  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.231  -1.458   1.761  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.572  -2.363   0.381  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.808   0.602   0.935  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.655  -2.412   1.479  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.120  -1.111   2.690  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.437  -1.838   2.320  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.108  -0.158   2.701  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.503   1.614  -0.381  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.111   0.704   2.405  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.856   2.314   2.201  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.248   2.025   1.443  0.00  0.00           H+0
HETATM  103  H   UNK     0     -11.296   3.093  -0.005  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    1    3   41                                                  
CONECT    3    2    4   48   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    4    6    7   52                                             
CONECT    6    5   53   54   55                                             
CONECT    7    5    8   17   56                                             
CONECT    8    7    9   57   58                                             
CONECT    9    8   10   59   60                                             
CONECT   10    9   11   12   17                                             
CONECT   11   10   61   62   63                                             
CONECT   12   10   13   40                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   64   65                                             
CONECT   15   14   16   17   66                                             
CONECT   16   15   67                                                       
CONECT   17   15   18    7   10                                             
CONECT   18   17   68   69   70                                             
CONECT   19   13   20   21   38                                             
CONECT   20   19   71   72   73                                             
CONECT   21   19   22   74   75                                             
CONECT   22   21   23   76   77                                             
CONECT   23   22   24   35   78                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   79   80                                             
CONECT   28   27   29   30   31                                             
CONECT   29   28   81   82   83                                             
CONECT   30   28   84                                                       
CONECT   31   28   32   85   86                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   87                                                       
CONECT   35   23   36   37   38                                             
CONECT   36   35   88   89   90                                             
CONECT   37   35   91   92   93                                             
CONECT   38   35   39   19   94                                             
CONECT   39   38   40   95   96                                             
CONECT   40   39   12   97   98                                             
CONECT   41    2   42   43   99                                             
CONECT   42   41  100  101  102                                             
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43  103                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   34                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   45                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  212    0
END

RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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   -7.0410   -0.7841    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4479   -0.1179   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277   -0.3231   -1.3527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8394    0.5247   -2.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    0.0358   -0.3246 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0947   -0.2939   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4595    1.5247   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800    1.1302   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -0.2282    1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048   -1.6942    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027   -2.3114    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.3030    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788    1.2760    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.9163    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.8473    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295    1.2980   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -0.3011   -2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    0.6899   -2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118    2.6384   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -1.4022   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -2.0571   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -2.2674   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -2.8436   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -2.7407   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -2.4920   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.7390   -2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    0.8003   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -0.5428   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -1.9219   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3341    0.9268   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033   -1.2899   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1468   -0.6528    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3599    0.3855   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485   -0.8476    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -0.9144   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024    2.0793   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693    1.1199    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2244    2.1831    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917    3.8339    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    1.6370    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    0.6235    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.7560    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361   -2.2299    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312   -1.4578    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719   -2.3631    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    0.6018    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -2.4124    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -1.1110    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -1.8376    2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -0.1581    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5028    1.6140   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1109    0.7037    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8558    2.3145    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476    2.0252    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2962    3.0929   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
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 42100  1  0
 42101  1  0
 42102  1  0
 45103  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Palustrisoate b	Generator
(2S,6R)-6-[(2S,5S,7R,11S,14R,15R,16S)-5-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate	Generator

Chemical Formula

C₃₇H₅₈O₈

Average Mass

630.8630 Da

Monoisotopic Mass

630.41317 Da

IUPAC Name

(2S,6R)-6-[(2S,5S,7R,11S,14R,15R,16S)-5-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(=C)[C@H](C)C(O)=O)[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]1CC3

InChI Identifier

InChI=1S/C37H58O8/c1-21(23(3)32(42)43)10-11-22(2)24-14-17-36(8)25-12-13-27-33(4,5)29(45-31(41)20-34(6,44)19-30(39)40)15-16-35(27,7)26(25)18-28(38)37(24,36)9/h22-24,27-29,38,44H,1,10-20H2,2-9H3,(H,39,40)(H,42,43)/t22-,23+,24-,27+,28+,29+,34+,35-,36+,37+/m1/s1

InChI Key

PDPHXWNFSFMLOA-IIMCFSKWSA-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	5.21	ALOGPS
logP	5.67	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	171.87 m³·mol⁻¹	ChemAxon
Polarizability	73.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA023725

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590978

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Palustrisoic acid B (NP0018011)

MOL for NP0018011 (Palustrisoic acid B)

3D MOL for NP0018011 (Palustrisoic acid B)

3D SDF for NP0018011 (Palustrisoic acid B)

3D-SDF for NP0018011 (Palustrisoic acid B)

PDB for NP0018011 (Palustrisoic acid B)

3D PDB for NP0018011 (Palustrisoic acid B)

SMILES for NP0018011 (Palustrisoic acid B)

INCHI for NP0018011 (Palustrisoic acid B)

Structure for NP0018011 (Palustrisoic acid B)

3D Structure for NP0018011 (Palustrisoic acid B)