NP-MRD: Showing NP-Card for Methyl 4'-apo-beta,psi-caroten 4'-oate (NP0065855)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 10:03:17 UTC

Updated at

2022-04-28 10:03:17 UTC

NP-MRD ID

NP0065855

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl 4'-apo-beta,psi-caroten 4'-oate

Description

Neurosporaxanthin methyl ester belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Thus, neurosporaxanthin methyl ester is considered to be an isoprenoid. Methyl 4'-apo-beta,psi-caroten 4'-oate is found in Nectria cinnabarina and Verticillium agaricinum. Based on a literature review very few articles have been published on Neurosporaxanthin methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212032D          

 38 38  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 12 27  1  0  0  0  0
  7 28  1  0  0  0  0
  3 29  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 38  1  0  0  0  0
M  END

     RDKit          3D

 86 86  0  0  0  0  0  0  0  0999 V2000
   17.6329   -0.5229   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2762   -0.6640   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2422   -0.2515    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4635    0.2711    1.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8787   -0.4740   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6416   -1.0736   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8021   -0.1262    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357   -0.3575    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3494   -0.0355    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237   -0.2864    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7413   -0.9193   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9224    0.0815    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5789   -0.1555    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    0.2180    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -0.0279    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0505   -0.6915   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596    0.3616    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    0.1395    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    0.5432    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    0.2207    0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    0.5545    1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    1.2995    2.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.1615    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    0.4545    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052   -0.0036    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5583    0.3074    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6644    1.1413    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6548   -0.1499   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8889   -0.0930   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2395   -0.0336   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9616    0.6467    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3652    1.4192    1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4362    0.6509    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8554   -0.8043   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2662   -1.3716   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9496   -0.8341   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0146   -2.0397   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9082    0.0436   -2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7515    0.2442    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2731   -0.2485   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9543   -1.5088    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6198   -1.1788   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0819   -0.3151   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1674   -2.0528   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9454    0.3279    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4061   -0.8297   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4611    0.4413    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211   -1.8401   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -0.1639   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6736   -1.2502   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512    0.5484    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   -0.6637   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310    0.7093    1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -1.7806   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -0.3546   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -0.3407   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    0.8719    2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -0.3895   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    1.0612    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -0.3321   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560    0.6467    3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    1.9861    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    2.0038    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -0.4394   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302    1.0227    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661   -0.6060   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    0.4755    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638    1.4584    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212    2.0558    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3088   -1.0305   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7071   -0.0491   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2101    1.8986    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8962    0.7228    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7387    2.2467    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8982    1.0309    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6838    1.2136   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5681   -1.3632    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9724   -0.8329   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2506   -2.5020   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9864   -1.1227   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6863   -2.9441   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3603   -2.2152   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4830   -1.9344   -2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9020    0.0529   -3.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6636    1.0988   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0874   -0.2805   -3.5751 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  0
 35 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
M  END


  Mrv1652304282212032D          

 38 38  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 12 27  1  0  0  0  0
  7 28  1  0  0  0  0
  3 29  1  0  0  0  0
  1 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=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\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O2/c1-28(18-12-20-30(3)22-14-23-33(6)35(37)38-9)16-10-11-17-29(2)19-13-21-31(4)25-26-34-32(5)24-15-27-36(34,7)8/h10-14,16-23,25-26H,15,24,27H2,1-9H3/b11-10+,18-12+,19-13+,22-14+,26-25+,28-16+,29-17+,30-20+,31-21+,33-23+

> <INCHI_KEY>
CXZXVEIFQBEHTM-HHOXJLNZSA-N

> <FORMULA>
C36H48O2

> <MOLECULAR_WEIGHT>
512.778

> <EXACT_MASS>
512.365430786

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.60075149992454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
9.439162173

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.850687395723138

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
177.39260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.674   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.341   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.341  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      30.675   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      32.008   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2   30                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   16                                                            
CONECT   27   12                                                            
CONECT   28    7                                                            
CONECT   29    3                                                            
CONECT   30    1   31   35                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   31                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈O₂

Average Mass

512.7780 Da

Monoisotopic Mass

512.36543 Da

IUPAC Name

methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

Traditional Name

methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

CAS Registry Number

Not Available

SMILES

COC(=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\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C36H48O2/c1-28(18-12-20-30(3)22-14-23-33(6)35(37)38-9)16-10-11-17-29(2)19-13-21-31(4)25-26-34-32(5)24-15-27-36(34,7)8/h10-14,16-23,25-26H,15,24,27H2,1-9H3/b11-10+,18-12+,19-13+,22-14+,26-25+,28-16+,29-17+,30-20+,31-21+,33-23+

InChI Key

CXZXVEIFQBEHTM-HHOXJLNZSA-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
Nectria cinnabarina	LOTUS Database	35616633
Verticillium agaricinum	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.75	ALOGPS
logP	9.44	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	177.39 m³·mol⁻¹	ChemAxon
Polarizability	66.6 Å³	ChemAxon
Number of Rings	1	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

C00023103

Chemspider ID

4528432

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5380055

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Methyl 4'-apo-beta,psi-caroten 4'-oate (NP0065855)

MOL for NP0065855 (Methyl 4'-apo-beta,psi-caroten 4'-oate)

3D MOL for NP0065855 (Methyl 4'-apo-beta,psi-caroten 4'-oate)

3D SDF for NP0065855 (Methyl 4'-apo-beta,psi-caroten 4'-oate)

3D-SDF for NP0065855 (Methyl 4'-apo-beta,psi-caroten 4'-oate)

PDB for NP0065855 (Methyl 4'-apo-beta,psi-caroten 4'-oate)

3D PDB for NP0065855 (Methyl 4'-apo-beta,psi-caroten 4'-oate)

SMILES for NP0065855 (Methyl 4'-apo-beta,psi-caroten 4'-oate)

INCHI for NP0065855 (Methyl 4'-apo-beta,psi-caroten 4'-oate)

Structure for NP0065855 (Methyl 4'-apo-beta,psi-caroten 4'-oate)

3D Structure for NP0065855 (Methyl 4'-apo-beta,psi-caroten 4'-oate)