NP-MRD: Showing NP-Card for 4,4'-Diapo-psi,psi-carotene-4,4'-dial (NP0065881)

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Record Information

Version

2.0

Created at

2022-04-28 10:04:32 UTC

Updated at

2022-04-28 10:04:32 UTC

NP-MRD ID

NP0065881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4'-Diapo-psi,psi-carotene-4,4'-dial

Description

4,4'-Diapolycopenedial belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,4'-Diapo-psi,psi-carotene-4,4'-dial is found in Methylobacterium rhodinum. 4,4'-Diapo-psi,psi-carotene-4,4'-dial was first documented in 2005 (PMID: 15933032). 4,4'-Diapolycopenedial is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv1533007211515362D          
 
 32 31  0  0  0  0            999 V2000
    5.1151  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4020  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1165  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8310  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5455  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2600  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9745  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6889  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4035  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1179  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8324  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5469  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2614  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9758  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6904  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4048  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1193  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8338  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5483  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296  -10.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8338  -12.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006  -11.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2512  -12.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876  -10.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5455  -10.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9758  -12.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1179  -12.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
  2 25  1  0  0  0  0
 23 26  1  0  0  0  0
  1 27  2  0  0  0  0
 24 28  2  0  0  0  0
  6 29  1  0  0  0  0
 10 30  1  0  0  0  0
 19 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END

     RDKit          3D

 68 67  0  0  0  0  0  0  0  0999 V2000
    9.8456   -3.7814   -5.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4493   -4.1060   -4.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7378   -5.3088   -4.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   -6.3880   -5.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385   -2.9703   -4.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4083   -1.7217   -4.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799   -0.7620   -3.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    0.2852   -2.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    1.6932   -2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576   -0.1546   -2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    0.5606   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839   -0.2177   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    0.1045   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    1.3533    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046   -0.9213   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.7031    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206   -1.6165    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -1.1253    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -1.6974    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -2.9789    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034   -0.8423    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0645   -0.7413    1.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    0.5168    2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5712    0.9414    2.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7919    0.2913    2.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5378    2.3176    3.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6073    3.0676    3.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652    4.4318    4.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2518    5.3348    4.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6175    4.8572    4.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8738    6.5824    4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6504    7.5656    5.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585   -3.4007   -4.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2985   -4.6005   -5.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666   -2.9501   -5.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656   -5.4317   -4.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959   -3.2473   -3.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3989   -1.2818   -4.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903   -1.2864   -4.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.9796   -2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050    1.9952   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    2.3267   -3.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733   -1.2723   -2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559    1.5621   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -1.2709   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    1.2795    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.6866   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    2.1858   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696   -1.8497   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2965    0.2530    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -2.5533   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328   -0.2247    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -3.8434    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288   -3.0575   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -3.2186   -0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.1487    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6860   -1.4976    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5820    1.1175    3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6746    0.8358    2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8105    0.3868    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9351   -0.7639    2.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955    2.7822    3.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5798    2.7013    3.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2657    4.6720    4.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0925    4.3269    4.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6015    4.2279    3.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2362    5.7456    3.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8023    6.9247    5.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
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 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
M  END

 
  Mrv1533007211515362D          
 
 32 31  0  0  0  0            999 V2000
    5.1151  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9730  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4020  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1165  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8310  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5455  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2600  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9745  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6889  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4035  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1179  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8324  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5469  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2614  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9758  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6904  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4048  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1193  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8338  -12.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5483  -11.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296  -10.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8338  -12.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4006  -11.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2512  -12.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876  -10.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5455  -10.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9758  -12.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1179  -12.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  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  2  0  0  0  0
 13 14  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 23 26  1  0  0  0  0
  1 27  2  0  0  0  0
 24 28  2  0  0  0  0
  6 29  1  0  0  0  0
 10 30  1  0  0  0  0
 19 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(C=O)=C/C=C/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/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+

> <INCHI_KEY>
OBHXTIIHLYSQRY-RAGRHNDSSA-N

> <FORMULA>
C30H36O2

> <MOLECULAR_WEIGHT>
428.616

> <EXACT_MASS>
428.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.149776665729235

> <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,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedial

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
6.6785559626666675

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8678182942109802

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
151.7844000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diapolycopendial

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  C   UNK     0       9.548 -22.638   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.882 -21.868   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.216 -22.638   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.549 -21.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.883 -22.638   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.217 -21.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.550 -22.638   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.884 -21.868   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.218 -22.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.552 -21.868   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.885 -22.638   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.219 -21.868   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.553 -22.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.886 -21.868   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.220 -22.638   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.554 -21.868   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.888 -22.638   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.221 -21.868   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.555 -22.638   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.889 -21.868   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.222 -22.638   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.556 -21.868   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.890 -22.638   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.223 -21.868   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.882 -20.329   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.890 -24.179   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.215 -21.868   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      41.536 -22.626   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.217 -20.329   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.552 -20.328   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.555 -24.178   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.220 -24.178   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   28                                                       
CONECT   25    2                                                            
CONECT   26   23                                                            
CONECT   27    1                                                            
CONECT   28   24                                                            
CONECT   29    6                                                            
CONECT   30   10                                                            
CONECT   31   19                                                            
CONECT   32   15                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

View in JSmol

Synonyms

Value	Source
(all-e)-2,6,10,15,19,23-Hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedial	ChEBI
4,4'-Diapolycopene dialdehyde	ChEBI
all-trans-4,4'-Diapolycopene-4,4'-dial	ChEBI
Diapolycopendial	ChEBI
Diapolycopenedial	ChEBI
4,4'-Diapolycopene-4,4'-dial	Kegg

Chemical Formula

C₃₀H₃₆O₂

Average Mass

428.6160 Da

Monoisotopic Mass

428.27153 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedial

Traditional Name

diapolycopendial

CAS Registry Number

Not Available

SMILES

C\C(C=O)=C/C=C/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/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+

InChI Key

OBHXTIIHLYSQRY-RAGRHNDSSA-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
Methylobacterium rhodinum	Bacteria	KNApSAcK

Chemical Taxonomy

Description

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:62450 )
dialdehyde (CHEBI:62450 )
apo carotenoid (CHEBI:62450 )

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	7.06	ALOGPS
logP	6.68	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	151.78 m³·mol⁻¹	ChemAxon
Polarizability	54.15 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00023142

Chemspider ID

Not Available

KEGG Compound ID

C19798

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11102033

PDB ID

Not Available

ChEBI ID

62450

Good Scents ID

Not Available

References

General References

Tao L, Schenzle A, Odom JM, Cheng Q: Novel carotenoid oxidase involved in biosynthesis of 4,4'-diapolycopene dialdehyde. Appl Environ Microbiol. 2005 Jun;71(6):3294-301. doi: 10.1128/AEM.71.6.3294-3301.2005. [PubMed:15933032 ]

Showing NP-Card for 4,4'-Diapo-psi,psi-carotene-4,4'-dial (NP0065881)

MOL for NP0065881 (4,4'-Diapo-psi,psi-carotene-4,4'-dial)

3D MOL for NP0065881 (4,4'-Diapo-psi,psi-carotene-4,4'-dial)

3D SDF for NP0065881 (4,4'-Diapo-psi,psi-carotene-4,4'-dial)

3D-SDF for NP0065881 (4,4'-Diapo-psi,psi-carotene-4,4'-dial)

PDB for NP0065881 (4,4'-Diapo-psi,psi-carotene-4,4'-dial)

3D PDB for NP0065881 (4,4'-Diapo-psi,psi-carotene-4,4'-dial)

SMILES for NP0065881 (4,4'-Diapo-psi,psi-carotene-4,4'-dial)

INCHI for NP0065881 (4,4'-Diapo-psi,psi-carotene-4,4'-dial)

Structure for NP0065881 (4,4'-Diapo-psi,psi-carotene-4,4'-dial)

3D Structure for NP0065881 (4,4'-Diapo-psi,psi-carotene-4,4'-dial)