NP-MRD: Showing NP-Card for 4,4'-Diaponeurosporen-4-al (NP0004600)

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Record Information

Version

2.0

Created at

2020-12-09 02:02:53 UTC

Updated at

2021-07-15 16:49:38 UTC

NP-MRD ID

NP0004600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4'-Diaponeurosporen-4-al

Provided By

NPAtlas

Description

4,4'-Diaponeurosporen-4-al is found in Streptococcus. 4,4'-Diaponeurosporen-4-al was first documented in 1976 (PMID: 1275886). Based on a literature review very few articles have been published on 4,4'-diaponeurosporenal.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118073D          

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     RDKit          3D

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  Mrv1652306242118073D          

 71 70  0  0  0  0            999 V2000
  -11.6234    1.1876    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1954    1.2324    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9135    1.7803    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2146    0.7815    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171    0.2355   -0.7465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0683   -1.1611   -0.9355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6513   -1.4590   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2911   -2.9281   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -0.6539   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -1.1737   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -0.3545   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -0.8730   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -2.3100   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -0.0159   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -0.4781   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    0.4354   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -0.0465   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700    0.7652   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    2.2086   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    0.1617   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    0.8137   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693    0.0403   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    0.6148   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    2.0784    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0207   -0.2439   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    0.1316    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   -0.9078    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6020   -0.5671    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9494    0.8605    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6631   -1.5544    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3882   -2.7734    0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9786    0.1435    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7599    1.6895   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2829    1.7001    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8404    1.7837    2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4397    1.2023    3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2911    2.8371    2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2213    0.8330    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6450    0.2230   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1929    0.9262   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5817   -1.7802   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4982   -1.5867   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7118   -3.2064   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1583   -3.5789   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6532   -3.0824   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865    0.3957   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -2.2422   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    0.7098   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -2.7727   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -2.5197   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -2.8332    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    1.0394   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -1.5078   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    1.4809   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -1.1201   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428    2.5491   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    2.7937   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    2.4284    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710   -0.9366   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    1.8793   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -1.0342   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737    2.5836   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9797    2.3694    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    2.4582    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858   -1.3302   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5145    1.1363    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0982   -1.9439   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6580    1.4083   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0365    1.0103    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3623    1.3462    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6943   -1.2790    0.2979 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  2  3  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
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  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  0  0  0  0
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 17 55  1  0  0  0  0
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 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
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 27 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C(/[H])=C(/C(/[H])=C(\[H])/C(/[H])=C(/C(/[H])=C(\[H])/C(/[H])=C(/C([H])=O)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+

> <INCHI_KEY>
XDVAYNOICRRSLG-ZVLLIQJTSA-N

> <FORMULA>
C30H40O

> <MOLECULAR_WEIGHT>
416.649

> <EXACT_MASS>
416.307915908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.525912246994054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
8.007401272666668

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.168848289874962

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
149.87600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 70  0  0  0  0  0  0  0  0999 V2000
  -11.6234    1.1876    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1954    1.2324    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9135    1.7803    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2146    0.7815    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171    0.2355   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0683   -1.1611   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6513   -1.4590   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2911   -2.9281   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -0.6539   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -1.1737   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -0.3545   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -0.8730   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -2.3100   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -0.0159   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -0.4781   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    0.4354   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -0.0465   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700    0.7652   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    2.2086   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    0.1617   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    0.8137   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693    0.0403   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    0.6148   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    2.0784    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0207   -0.2439   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    0.1316    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   -0.9078    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6020   -0.5671    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9494    0.8605    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6631   -1.5544    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3882   -2.7734    0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9786    0.1435    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7599    1.6895   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2829    1.7001    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8404    1.7837    2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4397    1.2023    3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2911    2.8371    2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2213    0.8330    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6450    0.2230   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1929    0.9262   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5817   -1.7802   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4982   -1.5867   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7118   -3.2064   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1583   -3.5789   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6532   -3.0824   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7865    0.3957   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -2.2422   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    0.7098   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -2.7727   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -2.5197   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -2.8332    0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    1.0394   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522   -1.5078   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    1.4809   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -1.1201   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428    2.5491   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015    2.7937   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    2.4284    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710   -0.9366   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    1.8793   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -1.0342   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737    2.5836   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9797    2.3694    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    2.4582    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858   -1.3302   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5145    1.1363    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0982   -1.9439   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6580    1.4083   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0365    1.0103    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3623    1.3462    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6943   -1.2790    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  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     -11.623   1.188   0.965  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.195   1.232   1.406  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.914   1.780   2.743  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.215   0.782   0.591  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.517   0.236  -0.747  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.068  -1.161  -0.936  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.651  -1.459  -0.916  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.291  -2.928  -1.032  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.629  -0.654  -0.809  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.235  -1.174  -0.809  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.216  -0.355  -0.702  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.835  -0.873  -0.704  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.537  -2.310  -0.856  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.805  -0.016  -0.579  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.436  -0.478  -0.571  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.540   0.435  -0.445  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.908  -0.047  -0.437  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.970   0.765  -0.314  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.682   2.209  -0.189  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.282   0.162  -0.292  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.414   0.814  -0.171  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.669   0.040  -0.162  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.862   0.615  -0.035  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.941   2.078   0.102  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.021  -0.244  -0.030  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.268   0.132   0.102  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.335  -0.908   0.083  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.602  -0.567   0.210  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.949   0.861   0.371  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.663  -1.554   0.199  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.388  -2.773   0.071  0.00  0.00           O+0
HETATM   32  H   UNK     0     -11.979   0.144   0.855  0.00  0.00           H+0
HETATM   33  H   UNK     0     -11.760   1.690  -0.026  0.00  0.00           H+0
HETATM   34  H   UNK     0     -12.283   1.700   1.702  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.840   1.784   2.989  0.00  0.00           H+0
HETATM   36  H   UNK     0     -10.440   1.202   3.552  0.00  0.00           H+0
HETATM   37  H   UNK     0     -10.291   2.837   2.771  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.221   0.833   0.961  0.00  0.00           H+0
HETATM   39  H   UNK     0     -10.645   0.223  -0.853  0.00  0.00           H+0
HETATM   40  H   UNK     0      -9.193   0.926  -1.559  0.00  0.00           H+0
HETATM   41  H   UNK     0      -9.582  -1.780  -0.148  0.00  0.00           H+0
HETATM   42  H   UNK     0      -9.498  -1.587  -1.898  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.712  -3.206  -0.108  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.158  -3.579  -1.079  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.653  -3.082  -1.919  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.787   0.396  -0.742  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.097  -2.242  -0.888  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.364   0.710  -0.610  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.352  -2.773  -1.481  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.599  -2.520  -1.414  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.494  -2.833   0.118  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.072   1.039  -0.483  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.152  -1.508  -0.655  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.349   1.481  -0.351  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.103  -1.120  -0.534  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.043   2.549  -1.046  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.602   2.794  -0.220  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.146   2.428   0.775  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.371  -0.937  -0.382  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.387   1.879  -0.090  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.641  -1.034  -0.259  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.674   2.584  -0.860  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.980   2.369   0.315  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.301   2.458   0.932  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.886  -1.330  -0.170  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.515   1.136   0.247  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.098  -1.944  -0.032  0.00  0.00           H+0
HETATM   68  H   UNK     0      12.658   1.408  -0.569  0.00  0.00           H+0
HETATM   69  H   UNK     0      14.037   1.010   0.563  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.362   1.346   1.179  0.00  0.00           H+0
HETATM   71  H   UNK     0      14.694  -1.279   0.298  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   35   36   37                                             
CONECT    4    2    5   38                                                  
CONECT    5    4    6   39   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   43   44   45                                             
CONECT    9    7   10   46                                                  
CONECT   10    9   11   47                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   49   50   51                                             
CONECT   14   12   15   52                                                  
CONECT   15   14   16   53                                                  
CONECT   16   15   17   54                                                  
CONECT   17   16   18   55                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   56   57   58                                             
CONECT   20   18   21   59                                                  
CONECT   21   20   22   60                                                  
CONECT   22   21   23   61                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   62   63   64                                             
CONECT   25   23   26   65                                                  
CONECT   26   25   27   66                                                  
CONECT   27   26   28   67                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   68   69   70                                             
CONECT   30   28   31   71                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  140    0
END

RDKit          3D

71 70  0  0  0  0  0  0  0  0999 V2000
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  -10.1954    1.2324    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9135    1.7803    2.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2146    0.7815    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171    0.2355   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0683   -1.1611   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6513   -1.4590   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2911   -2.9281   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -0.6539   -0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2350   -1.1737   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -0.3545   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -0.8730   -0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -2.3100   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046   -0.0159   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -0.4781   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    0.4354   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -0.0465   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700    0.7652   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823    2.2086   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    0.1617   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    0.8137   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6693    0.0403   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    0.6148   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    2.0784    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0207   -0.2439   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9494    0.8605    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6631   -1.5544    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3882   -2.7734    0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9786    0.1435    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8404    1.7837    2.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4397    1.2023    3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6450    0.2230   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1929    0.9262   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5817   -1.7802   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4982   -1.5867   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7118   -3.2064   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1583   -3.5789   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6532   -3.0824   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0968   -2.2422   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3524   -2.7727   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1456    2.4284    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710   -0.9366   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    1.8793   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413   -1.0342   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737    2.5836   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9797    2.3694    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    2.4582    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858   -1.3302   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5145    1.1363    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0982   -1.9439   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6580    1.4083   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0365    1.0103    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3623    1.3462    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6943   -1.2790    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
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  1 32  1  0
  1 33  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4,4'-Diaponeurosporen-4-al	ChEBI

Chemical Formula

C₃₀H₄₀O

Average Mass

416.6490 Da

Monoisotopic Mass

416.30792 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal

Traditional Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O

InChI Identifier

InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+

InChI Key

XDVAYNOICRRSLG-ZVLLIQJTSA-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
Streptococcus	NPAtlas	1275886

Species Where Detected

Species Name	Source	Reference
Streptococcus faecium UNH 564P	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty aldehyde
Fatty acyl
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

enal (CHEBI:79065 )
apo carotenoid triterpenoid (CHEBI:79065 )

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	7.76	ALOGPS
logP	8.01	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	149.88 m³·mol⁻¹	ChemAxon
Polarizability	56.53 Å³	ChemAxon
Number of Rings	0	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

NPAtlas ID

NPA006591

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

79065

Good Scents ID

Not Available

References

General References

Taylor RF, Davies BH: Triterpenoid carotenoids and related lipids. Triterpenoid carotenoid aldehydes from Streptococcus faecium UNH 564P. Biochem J. 1976 Feb 1;153(2):233-9. doi: 10.1042/bj1530233. [PubMed:1275886 ]

Showing NP-Card for 4,4'-Diaponeurosporen-4-al (NP0004600)

MOL for NP0004600 (4,4'-Diaponeurosporen-4-al)

3D MOL for NP0004600 (4,4'-Diaponeurosporen-4-al)

3D SDF for NP0004600 (4,4'-Diaponeurosporen-4-al)

3D-SDF for NP0004600 (4,4'-Diaponeurosporen-4-al)

PDB for NP0004600 (4,4'-Diaponeurosporen-4-al)

3D PDB for NP0004600 (4,4'-Diaponeurosporen-4-al)

SMILES for NP0004600 (4,4'-Diaponeurosporen-4-al)

INCHI for NP0004600 (4,4'-Diaponeurosporen-4-al)

Structure for NP0004600 (4,4'-Diaponeurosporen-4-al)

3D Structure for NP0004600 (4,4'-Diaponeurosporen-4-al)