NP-MRD: Showing NP-Card for (2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol (NP0241713)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 01:51:48 UTC

Updated at

2022-09-07 01:51:48 UTC

NP-MRD ID

NP0241713

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol

Description

(2S,2'S)-3,3',4,4'-Tetrahydro-2,2',7,7',8,8'-hexamethyl-2,2'-bis[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-5,5'-bi[2H-1-benzopyran]-6,6'-diol belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain. (2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol is found in Cratoxylum cochinchinense. Based on a literature review very few articles have been published on (2S,2'S)-3,3',4,4'-Tetrahydro-2,2',7,7',8,8'-hexamethyl-2,2'-bis[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-5,5'-bi[2H-1-benzopyran]-6,6'-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203512D          

 60 63  0  0  1  0            999 V2000
  -10.7643    3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9519    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6697    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4216    2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6091    3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0788    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2663    2.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842    3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7360    1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4256    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    0.8250    0.0000 O   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
    0.0000   -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
   -1.4289   -0.0000    0.0000 O   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -1.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -2.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485   -1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9519    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 41 59  1  0  0  0  0
 37 59  1  0  0  0  0
 22 60  1  0  0  0  0
 17 60  1  0  0  0  0
M  END

     RDKit          3D

142145  0  0  0  0  0  0  0  0999 V2000
  -12.0525   -2.8742    1.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8937   -2.1423    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3388   -2.4297    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3607   -1.2301    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2522   -0.5381   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2231    0.9583   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9165    1.5392   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7508    3.0164   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8818    0.8820   -1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6117    1.6412   -1.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5455    1.0985   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2118    1.7085   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4904    1.6440   -2.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6642    2.3217   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3524    2.9717   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    2.4531    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    1.0250    0.7068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1957    0.0601    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    0.6702   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954    0.7001   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -0.3523    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -0.3154    1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -1.2563    2.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -1.1884    4.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -2.2611    2.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.2676    3.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859   -2.2798    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -3.2523    1.5491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -1.3264    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -1.3612   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -1.9856   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593   -2.6313   -1.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -1.9550   -2.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -2.6239   -3.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -1.3092   -2.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -1.2694   -3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -0.6881   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -0.7318   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -0.0226    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.5526    1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -0.0444    0.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5223   -1.0103    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3256    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692    1.5204    1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715    0.7525    2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8401    1.3760    2.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9069    2.8637    2.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    0.5657    2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1825    0.7553    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8719    0.3918    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5546   -0.5674   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6264   -1.2458    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539   -0.9322   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4844   -0.7180   -2.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9219    0.6964   -2.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0774    1.1484   -1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1844    0.3369   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3280    2.6304   -2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301   -0.0199   -1.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467    0.7206    1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1391   -3.2682    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6021   -3.7595    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7467   -2.2750    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6047   -3.2494    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5775   -2.7827   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9805   -1.5470    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3080   -1.0393    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3057   -0.8707   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9900   -0.8416   -1.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0676    1.4412   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3857    1.2106    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8005    3.5877   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8161    3.2412   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5715    3.3501   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9509   -0.1718   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3595    1.3280   -3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7409    2.7151   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4800   -0.0044   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9077    1.1950   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569    2.6541   -2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1475    1.2368   -3.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968    0.9790   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2403    2.3509    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5112    4.0631    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9624    2.9425   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    2.6113    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    3.0546    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770   -0.3171   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0278    0.4438    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8656   -0.8868    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    1.2342   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129   -0.4152   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    0.4671   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    1.7116    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -1.3325    4.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561   -1.9244    4.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -0.1560    4.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -3.0134    4.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -3.2909    4.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -4.2763    3.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -3.9766    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -3.1066   -2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646   -2.9121   -4.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -1.9024   -4.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   -3.5652   -3.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714   -2.2263   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -0.4428   -3.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -0.9820   -4.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    1.0520    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -0.3150    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -1.6560    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555   -0.3793    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -0.5135    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -1.7864    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165   -1.6192   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624    2.0012    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5647    1.7133   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    2.6214    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6965    1.4482    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987   -0.3287    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    3.1734    2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072    3.2842    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3237    3.3271    3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3609    0.7267    3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7798   -0.5214    2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    1.8350    1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0654    0.2107    2.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0829    0.9016   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1986   -1.7830    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0619   -2.0362   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4335   -0.5545    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4514   -0.3063   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0094   -2.0179   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2743   -1.4461   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1202   -0.9182   -3.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880    1.4114   -2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4444    0.7773   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1075    0.3808   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8320   -0.6766   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6328    3.1277   -2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2167    3.0162   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3784    2.7698   -2.4134 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  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 60  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  3
 56 57  1  0
 56 58  1  0
 41 59  1  0
 60 17  1  0
 38 30  1  0
 29 21  1  0
 59 37  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  3 64  1  0
  3 65  1  0
  3 66  1  0
  4 67  1  0
  5 68  1  0
  5 69  1  0
  6 70  1  0
  6 71  1  0
  8 72  1  0
  8 73  1  0
  8 74  1  0
  9 75  1  0
 10 76  1  0
 10 77  1  0
 11 78  1  0
 11 79  1  0
 13 80  1  0
 13 81  1  0
 13 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 16 87  1  0
 18 88  1  0
 18 89  1  0
 18 90  1  0
 19 91  1  0
 19 92  1  0
 20 93  1  0
 20 94  1  0
 24 95  1  0
 24 96  1  0
 24 97  1  0
 26 98  1  0
 26 99  1  0
 26100  1  0
 28101  1  0
 32102  1  0
 34103  1  0
 34104  1  0
 34105  1  0
 36106  1  0
 36107  1  0
 36108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 42113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 45120  1  0
 47121  1  0
 47122  1  0
 47123  1  0
 48124  1  0
 48125  1  0
 49126  1  0
 49127  1  0
 50128  1  0
 52129  1  0
 52130  1  0
 52131  1  0
 53132  1  0
 53133  1  0
 54134  1  0
 54135  1  0
 55136  1  0
 57137  1  0
 57138  1  0
 57139  1  0
 58140  1  0
 58141  1  0
 58142  1  0
M  END


  Mrv1652309072203512D          

 60 63  0  0  1  0            999 V2000
  -10.7643    3.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9519    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6697    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4216    2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6091    3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0788    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2663    2.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9842    3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7360    1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986    2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4256    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    0.8250    0.0000 O   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
    0.0000   -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
   -1.4289   -0.0000    0.0000 O   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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -1.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -2.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4539   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663   -0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485   -1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966   -0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9519    0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 41 59  1  0  0  0  0
 37 59  1  0  0  0  0
 22 60  1  0  0  0  0
 17 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241713

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C1=C(O)C(C)=C(C)C2=C1CC[C@](C)(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C56H82O4/c1-37(2)21-15-23-39(5)25-17-27-41(7)29-19-33-55(13)35-31-47-49(51(57)43(9)45(11)53(47)59-55)50-48-32-36-56(14,60-54(48)46(12)44(10)52(50)58)34-20-30-42(8)28-18-26-40(6)24-16-22-38(3)4/h21-22,25-26,29-30,57-58H,15-20,23-24,27-28,31-36H2,1-14H3/b39-25+,40-26+,41-29+,42-30+/t55-,56-/m0/s1

> <INCHI_KEY>
JXHJCSVQMJXTCE-GXPUOMAASA-N

> <FORMULA>
C56H82O4

> <MOLECULAR_WEIGHT>
819.268

> <EXACT_MASS>
818.62131112

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
105.54910583327474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-[(2S)-6-hydroxy-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <JCHEM_LOGP>
17.22909439933333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.524324466867212

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.685867592319278

> <JCHEM_PKA_STRONGEST_BASIC>
-4.554794504992574

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
264.844

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-[(2S)-6-hydroxy-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -20.093   6.429   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.577   6.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.050   8.144   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.587   5.517   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.070   5.785   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.080   4.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.564   4.872   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.037   6.319   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.574   3.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.057   3.960   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.067   2.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.551   3.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.024   4.495   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.561   1.868   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.044   2.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.518   3.583   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.528   5.297   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.518  -2.043   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.528  -3.757   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.044  -4.025   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.034  -2.845   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.551  -3.112   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.078  -4.559   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.541  -1.933   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.057  -2.200   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.047  -1.020   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.564  -1.288   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.091  -2.735   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.554  -0.108   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.070  -0.375   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.060   0.804   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.577   0.537   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.567   1.717   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.104  -0.910   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   60                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   60                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   21   30                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   59                                                  
CONECT   38   37   30   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43   59                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   41   37                                                       
CONECT   60   22   17                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₈₂O₄

Average Mass

819.2680 Da

Monoisotopic Mass

818.62131 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C1=C(O)C(C)=C(C)C2=C1CC[C@](C)(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O2

InChI Identifier

InChI=1S/C56H82O4/c1-37(2)21-15-23-39(5)25-17-27-41(7)29-19-33-55(13)35-31-47-49(51(57)43(9)45(11)53(47)59-55)50-48-32-36-56(14,60-54(48)46(12)44(10)52(50)58)34-20-30-42(8)28-18-26-40(6)24-16-22-38(3)4/h21-22,25-26,29-30,57-58H,15-20,23-24,27-28,31-36H2,1-14H3/b39-25+,40-26+,41-29+,42-30+/t55-,56-/m0/s1

InChI Key

JXHJCSVQMJXTCE-GXPUOMAASA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cratoxylum cochinchinense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Tocotrienols

Alternative Parents

Substituents

Tocotrienol
Diterpenoid
1-benzopyran
Benzopyran
Chromane
Phenol
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101661996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol (NP0241713)

MOL for NP0241713 ((2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

3D MOL for NP0241713 ((2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

3D SDF for NP0241713 ((2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

3D-SDF for NP0241713 ((2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

PDB for NP0241713 ((2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

3D PDB for NP0241713 ((2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

SMILES for NP0241713 ((2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

INCHI for NP0241713 ((2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

Structure for NP0241713 ((2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

3D Structure for NP0241713 ((2s)-5-[(2s)-6-hydroxy-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-5-yl]-2,7,8-trimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)