NP-MRD: Showing NP-Card for Aspergillusene D (NP0019475)

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Record Information

Version

2.0

Created at

2021-01-06 04:58:43 UTC

Updated at

2021-07-15 17:31:04 UTC

NP-MRD ID

NP0019475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspergillusene D

Provided By

NPAtlas

Description

Aspergillusene D is found in Aspergillus. Aspergillusene D was first documented in 2019 (PMID: 30946944). Based on a literature review very few articles have been published on 4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120173D          

 40 40  0  0  0  0            999 V2000
   -5.1726    0.7626   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -0.0250   -0.3131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2254    0.5685    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.2382   -0.8682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7962   -0.5551   -0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4569   -0.0672   -0.6004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6452   -0.8018    0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5681   -2.2611   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.7803    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.2184    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    1.1110   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    1.6847   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    0.8748    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    1.4412    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    2.6660   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.6408    0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.4877    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.0332    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    1.4189   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895    0.0351   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    1.4049   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -1.0736   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363    1.1460    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    1.2958    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.2448    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    1.2934   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.1681   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -0.2309    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676   -1.6265   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    1.0302   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -0.2474   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -2.9438    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.5071   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -2.5077   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.6252    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    1.7709   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    2.7370   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    0.4994    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.1366    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -2.0780    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END

     RDKit          3D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.1726    0.7626   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -0.0250   -0.3131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2254    0.5685    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.2382   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.5551   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -0.0672   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -0.8018    0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5681   -2.2611   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.7803    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.2184    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    1.1110   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    1.6847   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    0.8748    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    1.4412    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    2.6660   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.6408    0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.4877    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.0332    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    1.4189   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895    0.0351   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    1.4049   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -1.0736   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363    1.1460    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    1.2958    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.2448    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    1.2934   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.1681   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -0.2309    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676   -1.6265   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    1.0302   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -0.2474   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -2.9438    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.5071   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -2.5077   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.6252    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    1.7709   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    2.7370   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    0.4994    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.1366    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -2.0780    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
 18 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  1
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END


  Mrv1652306242120173D          

 40 40  0  0  0  0            999 V2000
   -5.1726    0.7626   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -0.0250   -0.3131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2254    0.5685    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.2382   -0.8682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7962   -0.5551   -0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4569   -0.0672   -0.6004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6452   -0.8018    0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5681   -2.2611   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.7803    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.2184    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    1.1110   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    1.6847   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    0.8748    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    1.4412    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    2.6660   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.6408    0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.4877    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.0332    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    1.4189   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895    0.0351   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    1.4049   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -1.0736   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363    1.1460    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    1.2958    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.2448    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    1.2934   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.1681   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -0.2309    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676   -1.6265   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    1.0302   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -0.2474   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -2.9438    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.5071   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -2.5077   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.6252    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    1.7709   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    2.7370   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    0.4994    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.1366    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -2.0780    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019475

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O3/c1-11(2)5-4-10-15(3,18)13-8-6-12(7-9-13)14(16)17/h6-9,11,18H,4-5,10H2,1-3H3,(H,16,17)/t15-/m0/s1

> <INCHI_KEY>
PKDSUBSWQHHJNL-HNNXBMFYSA-N

> <FORMULA>
C15H22O3

> <MOLECULAR_WEIGHT>
250.338

> <EXACT_MASS>
250.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.19513215870767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoic acid

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.703878136

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.33584775154219

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.061929882437079

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1456472725318907

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
72.0627

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.1726    0.7626   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -0.0250   -0.3131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2254    0.5685    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.2382   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.5551   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -0.0672   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -0.8018    0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5681   -2.2611   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.7803    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.2184    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    1.1110   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    1.6847   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    0.8748    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    1.4412    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    2.6660   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.6408    0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.4877    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.0332    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    1.4189   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895    0.0351   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    1.4049   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -1.0736   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363    1.1460    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    1.2958    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.2448    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    1.2934   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.1681   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -0.2309    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676   -1.6265   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    1.0302   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -0.2474   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -2.9438    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.5071   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -2.5077   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.6252    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    1.7709   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    2.7370   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    0.4994    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.1366    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -2.0780    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
 18 10  1  0
  1 19  1  0
  1 20  1  0
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  2 22  1  1
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  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
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  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.173   0.763  -1.189  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.202  -0.025  -0.313  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.225   0.569   1.114  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.828   0.238  -0.868  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.796  -0.555  -0.060  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.457  -0.067  -0.600  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.645  -0.802   0.060  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.568  -2.261  -0.286  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.335  -0.780   1.500  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.980  -0.218   0.003  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.175   1.111  -0.229  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.454   1.685  -0.233  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.529   0.875   0.003  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.866   1.441   0.043  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.031   2.666  -0.121  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.982   0.641   0.261  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.363  -0.488   0.238  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.089  -1.033   0.237  0.00  0.00           C+0
HETATM   19  H   UNK     0      -4.659   1.419  -1.897  0.00  0.00           H+0
HETATM   20  H   UNK     0      -5.790   0.035  -1.758  0.00  0.00           H+0
HETATM   21  H   UNK     0      -5.873   1.405  -0.585  0.00  0.00           H+0
HETATM   22  H   UNK     0      -4.469  -1.074  -0.294  0.00  0.00           H+0
HETATM   23  H   UNK     0      -5.136   1.146   1.297  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.367   1.296   1.197  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.014  -0.245   1.839  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.521   1.293  -0.844  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.748  -0.168  -1.903  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.846  -0.231   0.997  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.968  -1.627  -0.212  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.489   1.030  -0.426  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.499  -0.247  -1.700  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.606  -2.944   0.592  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.347  -2.507  -0.882  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.421  -2.508  -1.004  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.022  -1.625   1.761  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.330   1.771  -0.405  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.563   2.737  -0.412  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.340   0.499   1.193  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.218  -1.137   0.416  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.932  -2.078   0.407  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    1    3    4   22                                             
CONECT    3    2   23   24   25                                             
CONECT    4    2    5   26   27                                             
CONECT    5    4    6   28   29                                             
CONECT    6    5    7   30   31                                             
CONECT    7    6    8    9   10                                             
CONECT    8    7   32   33   34                                             
CONECT    9    7   35                                                       
CONECT   10    7   11   18                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   38                                                       
CONECT   17   13   18   39                                                  
CONECT   18   17   10   40                                                  
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

RDKit          3D

40 40  0  0  0  0  0  0  0  0999 V2000
   -5.1726    0.7626   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -0.0250   -0.3131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2254    0.5685    1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.2382   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -0.5551   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -0.0672   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -0.8018    0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5681   -2.2611   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3345   -0.7803    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.2184    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    1.1110   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    1.6847   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    0.8748    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    1.4412    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310    2.6660   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.6408    0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.4877    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -1.0332    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6587    1.4189   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895    0.0351   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732    1.4049   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4693   -1.0736   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363    1.1460    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    1.2958    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.2448    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    1.2934   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -0.1681   -1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -0.2309    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676   -1.6265   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    1.0302   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -0.2474   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -2.9438    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -2.5071   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -2.5077   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.6252    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    1.7709   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    2.7370   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400    0.4994    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.1366    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -2.0780    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
 18 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  1
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-[(2S)-2-Hydroxy-6-methylheptan-2-yl]benzoate	Generator

Chemical Formula

C₁₅H₂₂O₃

Average Mass

250.3380 Da

Monoisotopic Mass

250.15689 Da

IUPAC Name

4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoic acid

Traditional Name

4-[(2S)-2-hydroxy-6-methylheptan-2-yl]benzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@](C)(O)C1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H22O3/c1-11(2)5-4-10-15(3,18)13-8-6-12(7-9-13)14(16)17/h6-9,11,18H,4-5,10H2,1-3H3,(H,16,17)/t15-/m0/s1

InChI Key

PKDSUBSWQHHJNL-HNNXBMFYSA-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
Aspergillus	NPAtlas	30946944

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	3.62	ALOGPS
logP	3.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	72.06 m³·mol⁻¹	ChemAxon
Polarizability	29.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA026987

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

73950473

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683392

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu N, Peng S, Yang J, Cong Z, Lin X, Liao S, Yang B, Zhou X, Zhou X, Liu Y, Wang J: Structurally diverse sesquiterpenoids and polyketides from a sponge-associated fungus Aspergillus sydowii SCSIO41301. Fitoterapia. 2019 Jun;135:27-32. doi: 10.1016/j.fitote.2019.03.031. Epub 2019 Apr 1. [PubMed:30946944 ]

Showing NP-Card for Aspergillusene D (NP0019475)

MOL for NP0019475 (Aspergillusene D)

3D MOL for NP0019475 (Aspergillusene D)

3D SDF for NP0019475 (Aspergillusene D)

3D-SDF for NP0019475 (Aspergillusene D)

PDB for NP0019475 (Aspergillusene D)

3D PDB for NP0019475 (Aspergillusene D)

SMILES for NP0019475 (Aspergillusene D)

INCHI for NP0019475 (Aspergillusene D)

Structure for NP0019475 (Aspergillusene D)

3D Structure for NP0019475 (Aspergillusene D)