NP-MRD: Showing NP-Card for 6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one (NP0295871)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 05:07:30 UTC

Updated at

2022-09-10 05:07:30 UTC

NP-MRD ID

NP0295871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

Description

TG(15:0/15:0/15:0), Also known as tag(45:0) Or tracylglycerol(45:0), Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Thus, TG(15:0/15:0/15:0) Is considered to be a triradylglycerol lipid molecule. TG(15:0/15:0/15:0) Is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. TG(15:0/15:0/15:0) Can be biosynthesized from DG(15:0/15:0/0:0) And pentadecanoyl-CoA through the action of the enzyme diacylglycerol O-acyltransferase. 6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one is found in Solanum torvum. In humans, TG(15:0/15:0/15:0) Is involved in the metabolic disorder called de novo triacylglycerol biosynthesis pathway.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305102D          

 43 48  0  0  0  0            999 V2000
    0.0794   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390   -0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    2.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2989   -0.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    1.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -0.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -1.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -0.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    0.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 18  1  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  3  1  0  0  0  0
 32 11  1  0  0  0  0
 32 20  1  0  0  0  0
 32 23  1  0  0  0  0
 33  4  1  0  0  0  0
 33 12  1  0  0  0  0
 33 24  1  0  0  0  0
 33 27  1  0  0  0  0
 34 13  1  0  0  0  0
 34 19  1  0  0  0  0
 35 16  1  0  0  0  0
 36 21  2  0  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40  5  1  0  0  0  0
 40 34  1  0  0  0  0
 41 17  1  0  0  0  0
 41 31  1  0  0  0  0
 42 26  1  0  0  0  0
 42 31  1  0  0  0  0
 43 25  1  0  0  0  0
 43 34  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    1.0007   -3.9576   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544   -2.6977   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -1.7531   -0.4029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5531   -1.6992    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733   -1.3291    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692   -0.0012   -0.6392 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6541    1.1495    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    0.1497   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    0.0766    0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538    0.1989   -0.1639 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0225    1.3340    0.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    1.6544    0.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8073    2.8085    0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    3.2211    0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.4835    0.1366 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4207    0.8493    0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939   -0.6503    0.9417 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4211   -0.2312    2.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   -1.0321    0.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5004   -1.8443   -0.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.5560   -1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491    0.1504   -0.3584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5782    1.0642   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    0.5507   -1.1052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7645    1.2277   -0.0079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3924    2.4707   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731    2.0938   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493    1.2002   -0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9420    1.7843   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6857    1.5708    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5266    2.4256    0.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5216    0.4339    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1397   -0.1714    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1713    0.9054    0.6277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3643    2.1518    1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310    0.4396    0.7765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5751   -1.0556    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448   -1.5721   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -0.9079   -0.9052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2234   -1.4669   -2.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -0.9009    0.1669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8868   -2.1047    0.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6939   -2.4050    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -4.3941   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.1012   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603   -4.6201   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -0.9499    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -2.7176    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -1.3122    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -2.0880   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    0.0176   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    1.7406   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    1.8157    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7451    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944    1.0894   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123   -0.6883   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771    0.3269   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2241    1.9701   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1254    3.6764    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8369    2.4952    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2621    2.9732   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4811    0.1024   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1650    0.3210    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892   -1.5083    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4471   -0.2382    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899   -1.5720    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -2.6240   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    0.6568    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    1.1292   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    2.0790   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    0.6844   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    1.6927    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5520    3.2806    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    2.8709   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196    1.6556   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1070    3.0263   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5970    0.2392   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8141    2.8908   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5174    1.4170   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6856    0.6519    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3299   -0.3109    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3197   -0.9074    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8418   -0.6188    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7493    3.0049    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1178    1.9434    2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4198    2.3707    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229    0.6560    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749   -1.4575    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -1.6102    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -2.6571   -0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365   -1.3975   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -1.4988   -2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.8540   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272   -2.5264   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -0.4976    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930   -2.9704   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -3.2853    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -1.5055    2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -2.6700    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42  3  1  0
 19 10  1  0
 41 22  1  0
 39 24  1  0
 36 25  1  0
 34 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  6
  7 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
 10 57  1  6
 12 58  1  6
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  6
 16 63  1  0
 17 64  1  1
 18 65  1  0
 19 66  1  1
 20 67  1  0
 22 68  1  1
 23 69  1  0
 23 70  1  0
 24 71  1  6
 25 72  1  1
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  6
 29 78  1  0
 29 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  1
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  1
 42 96  1  6
 43 97  1  0
 43 98  1  0
 43 99  1  0
M  END


  Mrv0541 05061305102D          

 43 48  0  0  0  0            999 V2000
    0.0794   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390   -0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    2.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2989   -0.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    1.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -0.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -1.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -0.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    0.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 18  1  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  3  1  0  0  0  0
 32 11  1  0  0  0  0
 32 20  1  0  0  0  0
 32 23  1  0  0  0  0
 33  4  1  0  0  0  0
 33 12  1  0  0  0  0
 33 24  1  0  0  0  0
 33 27  1  0  0  0  0
 34 13  1  0  0  0  0
 34 19  1  0  0  0  0
 35 16  1  0  0  0  0
 36 21  2  0  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40  5  1  0  0  0  0
 40 34  1  0  0  0  0
 41 17  1  0  0  0  0
 41 31  1  0  0  0  0
 42 26  1  0  0  0  0
 42 31  1  0  0  0  0
 43 25  1  0  0  0  0
 43 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O9/c1-18(17-41-31-30(39)29(38)28(37)26(16-35)42-31)8-13-34(40-5)19(2)27-25(43-34)15-24-22-7-6-20-14-21(36)9-11-32(20,3)23(22)10-12-33(24,27)4/h18-20,22-31,35,37-39H,6-17H2,1-5H3

> <INCHI_KEY>
BDENGJXHUIIQRH-UHFFFAOYSA-N

> <FORMULA>
C34H56O9

> <MOLECULAR_WEIGHT>
608.803

> <EXACT_MASS>
608.39243339

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
69.30856945305842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.2509730226666655

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200251468940024

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210973992393747

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411797095

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
159.0624

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.148  -2.484   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.160   2.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.148   1.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.412   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.898   2.458   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.472  -2.957   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.942  -2.788   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.495  -0.181   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.209   0.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.617   1.274   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.678   0.934   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.086   1.443   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.824  -0.959   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.915  -1.886   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.642  -2.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.152   3.706   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.172  -0.166   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.157  -0.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.312   0.828   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.385  -1.717   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.827  -0.645   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.323  -1.377   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.235  -0.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.793  -1.208   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.313  -1.454   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.160   2.166   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.642   0.050   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.498   1.404   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.507  -0.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.178  -0.914   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.840  -0.151   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.766  -0.306   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.174   0.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.162  -0.196   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.481   4.484   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.358  -0.815   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.828   2.181   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.845  -0.899   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.187  -2.454   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.264   1.055   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.510  -0.929   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.831   1.389   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.781  -1.607   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   40                                                            
CONECT    6    7   20                                                       
CONECT    7    6   22                                                       
CONECT    8   13   18                                                       
CONECT    9   11   21                                                       
CONECT   10   12   23                                                       
CONECT   11    9   32                                                       
CONECT   12   10   33                                                       
CONECT   13    8   34                                                       
CONECT   14   20   21                                                       
CONECT   15   24   25                                                       
CONECT   16   26   35                                                       
CONECT   17   18   41                                                       
CONECT   18    1    8   17                                                  
CONECT   19    2   27   34                                                  
CONECT   20    6   14   32                                                  
CONECT   21    9   14   36                                                  
CONECT   22    7   23   24                                                  
CONECT   23   10   22   32                                                  
CONECT   24   15   22   33                                                  
CONECT   25   15   27   43                                                  
CONECT   26   16   28   42                                                  
CONECT   27   19   25   33                                                  
CONECT   28   26   29   37                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   41   42                                                  
CONECT   32    3   11   20   23                                             
CONECT   33    4   12   24   27                                             
CONECT   34   13   19   40   43                                             
CONECT   35   16                                                            
CONECT   36   21                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40    5   34                                                       
CONECT   41   17   31                                                       
CONECT   42   26   31                                                       
CONECT   43   25   34                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
1,2,3-Propanetriyl tripentadecanoate, 9ci	HMDB
1-Pentadecanoyl-2-pentadecanoyl-3-pentadecanoyl-glycerol	HMDB
Glycerol tripentadecanoate	HMDB
TAG(15:0/15:0/15:0)	HMDB
TAG(45:0)	HMDB
TG(45:0)	HMDB
Tracylglycerol(15:0/15:0/15:0)	HMDB
Tracylglycerol(45:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Tripentadecanoin, 8ci	HMDB

Chemical Formula

C₃₄H₅₆O₉

Average Mass

608.8030 Da

Monoisotopic Mass

608.39243 Da

IUPAC Name

6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

Traditional Name

6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

CAS Registry Number

Not Available

SMILES

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C

InChI Identifier

InChI=1S/C34H56O9/c1-18(17-41-31-30(39)29(38)28(37)26(16-35)42-31)8-13-34(40-5)19(2)27-25(43-34)15-24-22-7-6-20-14-21(36)9-11-32(20,3)23(22)10-12-33(24,27)4/h18-20,22-31,35,37-39H,6-17H2,1-5H3

InChI Key

BDENGJXHUIIQRH-UHFFFAOYSA-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
Solanum torvum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Triacylglycerols (LMGL03012621 )

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	2.47	ALOGPS
logP	3.25	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.06 m³·mol⁻¹	ChemAxon
Polarizability	69.31 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0042989

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003116

KNApSAcK ID

Not Available

Chemspider ID

3496974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4290702

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one (NP0295871)

MOL for NP0295871 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

3D MOL for NP0295871 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

3D SDF for NP0295871 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

3D-SDF for NP0295871 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

PDB for NP0295871 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

3D PDB for NP0295871 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

SMILES for NP0295871 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

INCHI for NP0295871 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

Structure for NP0295871 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)

3D Structure for NP0295871 (6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one)