NP-MRD: Showing NP-Card for integracin D (NP0039246)

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Record Information

Version

2.0

Created at

2021-06-20 21:44:06 UTC

Updated at

2021-06-30 00:12:28 UTC

NP-MRD ID

NP0039246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

integracin D

Provided By

JEOL Database JEOL Logo

Description

Integracin D belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. integracin D is found in Laguncularia racemosa. integracin D was first documented in 2010 (PMID: 20022347). Based on a literature review very few articles have been published on Integracin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123443D          

105106  0  0  0  0            999 V2000
    3.5446   -2.0422   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -0.9215   -0.7854 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0221   -0.0075   -0.2128 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4693    1.2190    0.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6844    0.8064    1.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2547    1.9614    2.7094 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3995    3.0107    1.9951 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5969    3.8946    2.9581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6441    3.1949    3.5264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7976    3.1085    2.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7895    2.0125    2.9150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9686    1.9011    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    2.7157    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    2.6186    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3213    3.3971    1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815    1.7138    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1816    0.9029    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305    0.0313   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    1.0020    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    0.2152    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    0.6602    0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.0628    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -1.9692   -0.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3954   -2.4490    1.1768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3295   -3.1576    2.1623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5981   -3.5325    3.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -3.0951   -0.9629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7261   -4.1857   -1.4266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4905   -3.6886   -2.1839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8261   -3.0015   -3.5094 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4228   -2.3847   -4.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0917   -1.6994   -5.4743 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2365   -0.8192   -5.9999 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5878    0.3420   -5.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.5561   -4.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    1.5975   -3.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    1.7411   -3.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    2.4476   -3.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    2.2360   -3.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    3.0111   -3.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    3.0803   -1.6582 S   0  0  1  0  0  6  0  0  0  0  0  0
    0.4640    4.0915   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230    3.1139   -1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    1.6511   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    1.2189   -4.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    2.0388    0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    2.8953    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    3.7044    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    2.9972   -1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -2.6992   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001   -1.6420   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -2.6494   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -0.3423   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -1.3683    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    0.3295   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758   -0.5801    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    1.8002   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.2445    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    0.1301    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    2.4470    3.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    1.5246    3.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    3.6538    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    2.5166    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853    4.8067    2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    4.2094    3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    2.1960    3.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    3.7555    4.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    2.9181    1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    4.0804    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    1.0432    2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    2.2115    3.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670    3.4184    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1211    4.0255    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1769    1.6411   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571   -0.6695   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -1.4316   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -3.1063    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -1.5802    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -2.5107    2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361   -4.0693    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -2.6426    3.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -4.2052    3.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -4.0417    4.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -3.5666   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882   -2.6445   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -4.7623   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -4.8919   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -4.5491   -2.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -3.0147   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -3.7271   -4.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -2.2064   -3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -3.1562   -4.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455   -1.6627   -3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -1.1042   -5.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -2.4704   -6.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -0.4144   -6.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -1.4504   -6.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122   -0.0956   -5.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.3529   -2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    3.2589   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961    1.3348   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    1.0982   -4.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    3.0455    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    4.4108   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8012    4.2710    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0  0  0  0
 22 20  1  0  0  0  0
 45 39  1  0  0  0  0
 20 19  1  0  0  0  0
 28 27  1  0  0  0  0
 20 21  2  0  0  0  0
 39 38  2  0  0  0  0
 19 17  2  0  0  0  0
 27 23  1  0  0  0  0
 17 16  1  0  0  0  0
 34 33  1  0  0  0  0
 16 14  2  0  0  0  0
 23 24  1  0  0  0  0
 14 13  1  0  0  0  0
 36 35  2  0  0  0  0
 13 12  2  0  0  0  0
 12 19  1  0  0  0  0
 24 25  1  0  0  0  0
 17 18  1  0  0  0  0
 33 32  1  0  0  0  0
 14 15  1  0  0  0  0
 25 26  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 36 37  1  0  0  0  0
 10  9  1  0  0  0  0
 32 31  1  0  0  0  0
  9  8  1  0  0  0  0
 39 40  1  0  0  0  0
  8  7  1  0  0  0  0
 35 34  1  0  0  0  0
  7  6  1  0  0  0  0
 41 40  1  6  0  0  0
  6  5  1  0  0  0  0
 31 30  1  0  0  0  0
  5  4  1  0  0  0  0
 41 44  1  0  0  0  0
  4  3  1  0  0  0  0
 38 36  1  0  0  0  0
  3  2  1  0  0  0  0
 41 42  2  0  0  0  0
  2  1  1  0  0  0  0
 30 29  1  0  0  0  0
  4 46  1  0  0  0  0
 41 43  2  0  0  0  0
 46 47  1  0  0  0  0
 34 45  2  0  0  0  0
 47 49  2  0  0  0  0
 23 22  1  0  0  0  0
 47 48  1  0  0  0  0
 38100  1  0  0  0  0
 35 98  1  0  0  0  0
 45102  1  0  0  0  0
 33 96  1  0  0  0  0
 33 97  1  0  0  0  0
 32 94  1  0  0  0  0
 32 95  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
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 48105  1  0  0  0  0
M  END

     RDKit          3D

105106  0  0  0  0  0  0  0  0999 V2000
    3.5446   -2.0422   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -0.9215   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221   -0.0075   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    1.2190    0.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6844    0.8064    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    1.9614    2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    3.0107    1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    3.8946    2.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    3.1949    3.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    3.1085    2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    2.0125    2.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    1.9011    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    2.7157    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    2.6186    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3213    3.3971    1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815    1.7138    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1816    0.9029    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305    0.0313   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    1.0020    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    0.2152    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    0.6602    0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.0628    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -1.9692   -0.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3954   -2.4490    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -3.1576    2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981   -3.5325    3.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -3.0951   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -4.1857   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -3.6886   -2.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -3.0015   -3.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -2.3847   -4.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -1.6994   -5.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -0.8192   -5.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    0.3420   -5.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.5561   -4.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    1.5975   -3.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    1.7411   -3.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    2.4476   -3.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    2.2360   -3.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123443D          

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M  END
> <DATABASE_ID>
NP0039246

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[S](=O)(=O)O[H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O11S/c1-4-16-32(46-27(3)38)20-14-11-7-9-13-19-29-24-31(40)26-35(41)36(29)37(42)47-33(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-34(23-28)48-49(43,44)45/h22-26,32-33,39-41H,4-21H2,1-3H3,(H,43,44,45)/t32-,33-/m0/s1

> <INCHI_KEY>
OHUSWAVBPOGHPI-LQJZCPKCSA-N

> <FORMULA>
C37H56O11S

> <MOLECULAR_WEIGHT>
708.9

> <EXACT_MASS>
708.354333797

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
76.34173616928408

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-[(8S)-8-{2-[(8S)-8-(acetyloxy)undecyl]-4,6-dihydroxybenzoyloxy}undecyl]-5-hydroxyphenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
11.01487546666667

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.537665107671453

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9713487171481043

> <JCHEM_PKA_STRONGEST_BASIC>
-4.004071678104485

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
188.38830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(8S)-8-{2-[(8S)-8-(acetyloxy)undecyl]-4,6-dihydroxybenzoyloxy}undecyl]-5-hydroxyphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105106  0  0  0  0  0  0  0  0999 V2000
    3.5446   -2.0422   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 70  1  0
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 10 68  1  0
 10 69  1  0
  9 66  1  0
  9 67  1  0
  8 64  1  0
  8 65  1  0
  7 62  1  0
  7 63  1  0
  6 60  1  0
  6 61  1  0
  5 58  1  0
  5 59  1  0
  4 57  1  6
  3 55  1  0
  3 56  1  0
  2 53  1  0
  2 54  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 48103  1  0
 48104  1  0
 48105  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.545  -2.042  -1.616  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.938  -0.922  -0.785  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.022  -0.008  -0.213  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.469   1.219   0.537  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.684   0.806   1.794  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.255   1.961   2.709  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.399   3.011   1.995  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.597   3.895   2.958  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.644   3.195   3.526  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.798   3.108   2.518  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.789   2.013   2.915  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.969   1.901   1.972  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.090   2.716   2.223  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.226   2.619   1.424  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.321   3.397   1.651  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.282   1.714   0.374  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.182   0.903   0.107  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.330   0.031  -0.940  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.010   1.002   0.880  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.809   0.215   0.508  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.671   0.660   0.470  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.170  -1.063   0.217  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.087  -1.969  -0.113  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.395  -2.449   1.177  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.329  -3.158   2.162  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.598  -3.533   3.443  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.699  -3.095  -0.963  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.726  -4.186  -1.427  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.491  -3.689  -2.184  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.826  -3.002  -3.509  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.423  -2.385  -4.144  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.092  -1.699  -5.474  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.236  -0.819  -6.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.588   0.342  -5.098  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.916   0.556  -4.706  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.233   1.597  -3.836  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.539   1.741  -3.466  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.250   2.448  -3.345  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.929   2.236  -3.729  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.099   3.011  -3.265  0.00  0.00           O+0
HETATM   41  S   UNK     0      -0.389   3.080  -1.658  0.00  0.00           S+0
HETATM   42  O   UNK     0       0.464   4.091  -1.071  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.823   3.114  -1.460  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.096   1.651  -1.084  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.601   1.219  -4.627  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.578   2.039   0.968  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.099   2.895   0.048  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.195   3.704   0.670  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.746   2.997  -1.121  0.00  0.00           O+0
HETATM   50  H   UNK     0       2.759  -2.699  -2.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.100  -1.642  -2.470  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.229  -2.649  -1.015  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.250  -0.342  -1.410  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.348  -1.368   0.022  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.676   0.330  -1.026  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.676  -0.580   0.458  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.814   1.800  -0.123  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.789   0.245   1.504  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.304   0.130   2.397  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.137   2.447   3.144  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.704   1.525   3.550  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.059   3.654   1.401  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.723   2.517   1.296  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.285   4.807   2.435  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.246   4.209   3.784  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.378   2.196   3.887  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.996   3.756   4.402  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.421   2.918   1.510  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.305   4.080   2.470  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.282   1.043   2.992  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.165   2.212   3.928  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.067   3.418   3.053  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.121   4.026   2.364  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.177   1.641  -0.237  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.657  -0.670  -0.859  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.360  -1.432  -0.733  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.555  -3.106   0.927  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.963  -1.580   1.688  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.177  -2.511   2.415  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.736  -4.069   1.712  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.208  -2.643   3.947  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.760  -4.205   3.233  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.279  -4.042   4.132  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.523  -3.567  -0.412  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.188  -2.644  -1.836  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.392  -4.762  -0.556  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.274  -4.892  -2.063  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.159  -4.549  -2.389  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.092  -3.015  -1.546  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.277  -3.727  -4.197  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.562  -2.206  -3.348  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.184  -3.156  -4.309  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.846  -1.663  -3.436  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.823  -1.104  -5.371  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.130  -2.470  -6.223  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.959  -0.414  -6.981  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.119  -1.450  -6.162  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.712  -0.096  -5.058  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.580   2.353  -2.696  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.509   3.259  -2.672  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.596   1.335  -0.447  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.436   1.098  -4.932  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.006   3.046   0.990  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.587   4.411  -0.067  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.801   4.271   1.518  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    3    1   53   54                                             
CONECT    3    4    2   55   56                                             
CONECT    4    5    3   46   57                                             
CONECT    5    6    4   58   59                                             
CONECT    6    7    5   60   61                                             
CONECT    7    8    6   62   63                                             
CONECT    8    9    7   64   65                                             
CONECT    9   10    8   66   67                                             
CONECT   10   11    9   68   69                                             
CONECT   11   12   10   70   71                                             
CONECT   12   13   19   11                                                  
CONECT   13   14   12   72                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   73                                                       
CONECT   16   17   14   74                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17   75                                                       
CONECT   19   20   17   12                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   27   24   22   76                                             
CONECT   24   23   25   77   78                                             
CONECT   25   24   26   79   80                                             
CONECT   26   25   81   82   83                                             
CONECT   27   28   23   84   85                                             
CONECT   28   29   27   86   87                                             
CONECT   29   28   30   88   89                                             
CONECT   30   31   29   90   91                                             
CONECT   31   32   30   92   93                                             
CONECT   32   33   31   94   95                                             
CONECT   33   34   32   96   97                                             
CONECT   34   33   35   45                                                  
CONECT   35   36   34   98                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   99                                                       
CONECT   38   39   36  100                                                  
CONECT   39   45   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   44   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41  101                                                       
CONECT   45   39   34  102                                                  
CONECT   46    4   47                                                       
CONECT   47   46   49   48                                                  
CONECT   48   47  103  104  105                                             
CONECT   49   47                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   13                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   18                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   31                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   33                                                            
CONECT   98   35                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  212    0
END

RDKit          3D

105106  0  0  0  0  0  0  0  0999 V2000
    3.5446   -2.0422   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -0.9215   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0221   -0.0075   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    1.2190    0.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6844    0.8064    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    1.9614    2.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    3.0107    1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969    3.8946    2.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    3.1949    3.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    3.1085    2.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    2.0125    2.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    1.9011    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    2.7157    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    2.6186    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3213    3.3971    1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815    1.7138    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1816    0.9029    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3305    0.0313   -0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    1.0020    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    0.2152    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    0.6602    0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699   -1.0628    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -1.9692   -0.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3954   -2.4490    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -3.1576    2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981   -3.5325    3.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -3.0951   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -4.1857   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -3.6886   -2.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -3.0015   -3.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -2.3847   -4.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -1.6994   -5.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -0.8192   -5.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    0.3420   -5.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.5561   -4.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335    1.5975   -3.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    1.7411   -3.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    2.4476   -3.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    2.2360   -3.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    3.0111   -3.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    3.0803   -1.6582 S   0  0  1  0  0  6  0  0  0  0  0  0
    0.4640    4.0915   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230    3.1139   -1.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    1.6511   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6007    1.2189   -4.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781    2.0388    0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0988    2.8953    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    3.7044    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    2.9972   -1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -2.6992   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₆O₁₁S

Average Mass

708.9000 Da

Monoisotopic Mass

708.35433 Da

IUPAC Name

{3-[(8S)-8-{2-[(8S)-8-(acetyloxy)undecyl]-4,6-dihydroxybenzoyloxy}undecyl]-5-hydroxyphenyl}oxidanesulfonic acid

Traditional Name

{3-[(8S)-8-{2-[(8S)-8-(acetyloxy)undecyl]-4,6-dihydroxybenzoyloxy}undecyl]-5-hydroxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(O[S](=O)(=O)O[H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H56O11S/c1-4-16-32(46-27(3)38)20-14-11-7-9-13-19-29-24-31(40)26-35(41)36(29)37(42)47-33(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-34(23-28)48-49(43,44)45/h22-26,32-33,39-41H,4-21H2,1-3H3,(H,43,44,45)/t32-,33-/m0/s1

InChI Key

OHUSWAVBPOGHPI-LQJZCPKCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Laguncularia racemosa	JEOL database	Shi, C. et al, Phytochemistry 71, 435 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Phenylsulfate
Arylsulfate
Salicylic acid or derivatives
Phenoxy compound
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.8	ALOGPS
logP	11.01	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	188.39 m³·mol⁻¹	ChemAxon
Polarizability	76.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27024935

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45378685

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shi C, Xu MJ, Bayer M, Deng ZW, Kubbutat MH, Watjen W, Proksch P, Lin WH: Phenolic compounds and their anti-oxidative properties and protein kinase inhibition from the Chinese mangrove plant Laguncularia racemosa. Phytochemistry. 2010 Mar;71(4):435-42. doi: 10.1016/j.phytochem.2009.11.008. Epub 2009 Dec 18. [PubMed:20022347 ]
Shi, C. et al. (2010). Shi, C. et al, Phytochemistry 71, 435 (2010). Phytochem..

Showing NP-Card for integracin D (NP0039246)

MOL for NP0039246 (integracin D)

3D MOL for NP0039246 (integracin D)

3D SDF for NP0039246 (integracin D)

3D-SDF for NP0039246 (integracin D)

PDB for NP0039246 (integracin D)

3D PDB for NP0039246 (integracin D)

SMILES for NP0039246 (integracin D)

INCHI for NP0039246 (integracin D)

Structure for NP0039246 (integracin D)

3D Structure for NP0039246 (integracin D)