NP-MRD: Showing NP-Card for methyl 2-[(3r,6s)-6-methoxy-6-[(14e,16e)-octadeca-14,16-dien-1-yl]-3h-1,2-dioxin-3-yl]acetate (NP0212950)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 11:46:15 UTC

Updated at

2022-09-05 11:46:15 UTC

NP-MRD ID

NP0212950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(3r,6s)-6-methoxy-6-[(14e,16e)-octadeca-14,16-dien-1-yl]-3h-1,2-dioxin-3-yl]acetate

Description

Xestin B belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Based on a literature review very few articles have been published on Xestin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213462D          

 31 31  0  0  1  0            999 V2000
   -8.4460   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8044   -2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9327   -3.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2911   -3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4194   -4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778   -4.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079   -4.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3662   -5.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -4.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -5.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -5.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -4.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865   -3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -4.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -4.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -4.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482   -4.5990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1063   -5.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -5.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -3.1552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1461   -2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -1.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -1.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -3.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -4.5839    0.0000 O   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 31  1  0  0  0  0
M  END

     RDKit          3D

 75 75  0  0  0  0  0  0  0  0999 V2000
   10.1770    1.0276    2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8140    1.0677    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390    1.0710    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389    1.1091   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3577    1.1124   -1.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1522    1.1436   -2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8362    1.0784   -1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955   -0.1957   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -0.0174   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -1.2451    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -2.4744   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -2.5287   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.2979   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -0.9593   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -0.8844   -1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -1.8571   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0843   -1.7074    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -0.3924    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    0.0884    1.5036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7506   -0.4634    2.3158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835   -1.6702    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915    1.5872    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    2.2768    1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9671    1.5818    1.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9388    2.5115    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1346    1.6920    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0463    0.9363   -0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3079    1.6915    0.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4302    0.8746    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6235    0.5444    0.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886    0.2146    0.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0911    1.0294    3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6596    0.0737    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7402    1.9154    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261    1.0925    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6260    1.0464   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5232    1.1685    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441    1.0881   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380    0.3306   -3.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    2.0899   -3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    1.3574   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    1.8903   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412   -0.4861   -0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -1.0492   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    0.3107   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.7986    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -1.0401    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4872    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   -2.9236   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -3.2772    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -1.9072   -2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -3.5920   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626   -2.5366   -2.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -3.0724   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -0.2135   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -0.6316   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919   -1.0835   -2.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    0.1534   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -1.7816   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -2.8868   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -1.7201    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -2.5795    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.4420    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.3920    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0660   -1.9840    2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -2.4672    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8573   -1.7150    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    1.9812    2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406    3.3609    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5535    1.1851    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007    2.8765   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1787    3.3967    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2564    1.4554    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0711    0.0582   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7509    0.3837    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 26  1  0
 26 27  2  0
 26 25  1  0
 25 24  1  0
 24 30  1  0
 30 31  1  0
 31 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 25 71  1  0
 25 72  1  0
 24 70  1  1
 18 63  1  0
 18 64  1  0
 17 61  1  0
 17 62  1  0
 16 59  1  0
 16 60  1  0
 15 57  1  0
 15 58  1  0
 14 55  1  0
 14 56  1  0
 13 53  1  0
 13 54  1  0
 12 51  1  0
 12 52  1  0
 11 49  1  0
 11 50  1  0
 10 47  1  0
 10 48  1  0
  9 45  1  0
  9 46  1  0
  8 43  1  0
  8 44  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  5 38  1  0
  4 37  1  0
  3 36  1  0
  2 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
M  END


  Mrv1652309052213462D          

 31 31  0  0  1  0            999 V2000
   -8.4460   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8044   -2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9327   -3.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2911   -3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4194   -4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7778   -4.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079   -4.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3662   -5.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963   -4.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -5.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -5.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -4.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865   -3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -4.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749   -4.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -4.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -4.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482   -4.5990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1063   -5.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -5.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -3.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468   -3.1552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1461   -2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -1.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -1.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -3.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -4.5839    0.0000 O   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1OO[C@](CCCCCCCCCCCCC\C=C\C=C\C)(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(29-3)22-20-24(30-31-26)23-25(27)28-2/h4-7,20,22,24H,8-19,21,23H2,1-3H3/b5-4+,7-6+/t24-,26-/m0/s1

> <INCHI_KEY>
JYPVJTWYQWZBBU-FHVMDFCWSA-N

> <FORMULA>
C26H44O5

> <MOLECULAR_WEIGHT>
436.633

> <EXACT_MASS>
436.318874517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.45728395645825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(3R,6S)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dien-1-yl]-3,6-dihydro-1,2-dioxin-3-yl]acetate

> <JCHEM_LOGP>
8.138160674333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2577609653522455

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
128.7876

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(3R,6S)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dien-1-yl]-3H-1,2-dioxin-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -15.766  -3.191   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.568  -4.159   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.808  -5.681   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.610  -6.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.850  -8.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.652  -9.138   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.215  -8.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.017  -9.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.580  -9.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.382  -9.968   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.945  -9.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.705  -7.893   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.268  -7.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.070  -8.308   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.633  -7.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.436  -8.723   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.002  -8.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.199  -9.138   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.637  -8.585   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.932 -10.096   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.388 -10.596   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.842  -7.265   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.588  -5.918   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.127  -5.890   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.873  -4.542   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.078  -3.223   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.539  -3.251   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.824  -1.875   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.364  -1.847   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.922  -7.209   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.176  -8.557   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22   31                                             
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30   19                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₄O₅

Average Mass

436.6330 Da

Monoisotopic Mass

436.31887 Da

IUPAC Name

methyl 2-[(3R,6S)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dien-1-yl]-3,6-dihydro-1,2-dioxin-3-yl]acetate

Traditional Name

methyl [(3R,6S)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dien-1-yl]-3H-1,2-dioxin-3-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1OO[C@](CCCCCCCCCCCCC\C=C\C=C\C)(OC)C=C1

InChI Identifier

InChI=1S/C26H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(29-3)22-20-24(30-31-26)23-25(27)28-2/h4-7,20,22,24H,8-19,21,23H2,1-3H3/b5-4+,7-6+/t24-,26-/m0/s1

InChI Key

JYPVJTWYQWZBBU-FHVMDFCWSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Methyl esters

Alternative Parents

Substituents

Methyl ester
Dialkyl peroxide
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	8.14	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	128.79 m³·mol⁻¹	ChemAxon
Polarizability	54.46 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

Not Available

Chemspider ID

10266976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21634503

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(3r,6s)-6-methoxy-6-[(14e,16e)-octadeca-14,16-dien-1-yl]-3h-1,2-dioxin-3-yl]acetate (NP0212950)

MOL for NP0212950 (methyl 2-[(3r,6s)-6-methoxy-6-[(14e,16e)-octadeca-14,16-dien-1-yl]-3h-1,2-dioxin-3-yl]acetate)

3D MOL for NP0212950 (methyl 2-[(3r,6s)-6-methoxy-6-[(14e,16e)-octadeca-14,16-dien-1-yl]-3h-1,2-dioxin-3-yl]acetate)

3D SDF for NP0212950 (methyl 2-[(3r,6s)-6-methoxy-6-[(14e,16e)-octadeca-14,16-dien-1-yl]-3h-1,2-dioxin-3-yl]acetate)

3D-SDF for NP0212950 (methyl 2-[(3r,6s)-6-methoxy-6-[(14e,16e)-octadeca-14,16-dien-1-yl]-3h-1,2-dioxin-3-yl]acetate)

PDB for NP0212950 (methyl 2-[(3r,6s)-6-methoxy-6-[(14e,16e)-octadeca-14,16-dien-1-yl]-3h-1,2-dioxin-3-yl]acetate)

3D PDB for NP0212950 (methyl 2-[(3r,6s)-6-methoxy-6-[(14e,16e)-octadeca-14,16-dien-1-yl]-3h-1,2-dioxin-3-yl]acetate)

SMILES for NP0212950 (methyl 2-[(3r,6s)-6-methoxy-6-[(14e,16e)-octadeca-14,16-dien-1-yl]-3h-1,2-dioxin-3-yl]acetate)

INCHI for NP0212950 (methyl 2-[(3r,6s)-6-methoxy-6-[(14e,16e)-octadeca-14,16-dien-1-yl]-3h-1,2-dioxin-3-yl]acetate)

Structure for NP0212950 (methyl 2-[(3r,6s)-6-methoxy-6-[(14e,16e)-octadeca-14,16-dien-1-yl]-3h-1,2-dioxin-3-yl]acetate)

3D Structure for NP0212950 (methyl 2-[(3r,6s)-6-methoxy-6-[(14e,16e)-octadeca-14,16-dien-1-yl]-3h-1,2-dioxin-3-yl]acetate)