NP-MRD: Showing NP-Card for trichinenlide M (NP0043756)

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Record Information

Version

2.0

Created at

2021-06-21 01:04:36 UTC

Updated at

2021-06-30 00:19:38 UTC

NP-MRD ID

NP0043756

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trichinenlide M

Provided By

JEOL Database JEOL Logo

Description

trichinenlide M is found in Trichilia sinensis. trichinenlide M was first documented in 2013 (Xu, J. -B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103043D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212103043D          

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M  END
> <DATABASE_ID>
NP0043756

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=O)O[C@@]([H])(C2=C([H])OC([H])=C2[H])[C@]2(C1=C1[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(O[H])C(=O)[C@](C([H])([H])[H])([C@@]1([H])C([H])([H])C2([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O14/c1-10-16(2)28(40)50-32-33(5,6)25(24(30(42)45-9)47-17(3)37)35(8)20-11-13-34(7)22(21(20)27(48-18(4)38)36(32,44)31(35)43)23(39)29(41)49-26(34)19-12-14-46-15-19/h10,12,14-15,20,23-27,32,39,44H,11,13H2,1-9H3/b16-10+/t20-,23+,24+,25-,26-,27-,32-,34+,35+,36-/m0/s1

> <INCHI_KEY>
JORNFRMQMMOOER-LBOLBQTPSA-N

> <FORMULA>
C36H44O14

> <MOLECULAR_WEIGHT>
700.734

> <EXACT_MASS>
700.273106097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.57208407250313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,6R,9R,12S,13S,14S,16S)-12-(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-9,13-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.9577328836666648

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.129513406872116

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.057272864719438

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888802096302347

> <JCHEM_POLAR_SURFACE_AREA>
202.16999999999996

> <JCHEM_REFRACTIVITY>
170.15699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6R,9R,12S,13S,14S,16S)-12-(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-9,13-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
   -0.0816   -5.4284    2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -4.6284    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -4.9674   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -6.2207   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -4.0838   -1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -4.5121   -2.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -2.7759   -1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269   -1.8053   -2.3175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5149   -0.9913   -1.8901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1370   -0.2899   -3.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -2.0076   -1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893   -0.0037   -0.7226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2495    0.7026    0.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1266    1.3494   -0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453    2.3880   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7569    2.9466   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523    2.8119    0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.2630    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -0.9875    1.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -0.2227    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956   -1.0788    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    0.9903   -1.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3780    2.4529   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    0.5248   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    1.2818   -3.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.9414   -2.5814 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4970   -1.2314   -3.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -1.1013   -1.5720 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3747   -0.3867   -2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940   -1.1499   -2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221   -0.2648   -2.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -2.3695   -2.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -0.4949   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -1.1258    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708   -2.4569    1.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2820   -2.2203    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -3.1780    2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -4.0916    2.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -2.7891    3.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -1.7215    3.2122 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8186   -1.3194    4.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553   -1.1671    5.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -0.8013    6.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -0.7261    6.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936   -1.0512    4.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -0.5462    2.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2337    0.0186    2.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840    0.5897    2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    1.5803    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    0.9235   -0.2352 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4993   -4.8871    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -6.4153    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -5.5764    2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -3.6979    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -6.7374    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -6.9160   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -5.9867   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -2.3344   -3.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -0.9941   -3.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722    0.5661   -3.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    0.0686   -2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -2.7955   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5673   -1.5323   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -2.4954   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -0.6672    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    1.4524    0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465    3.7614   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    2.1687   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    3.3408   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -0.8057    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0683   -0.9486    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -2.1254    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    2.9147   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    3.0868   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    2.5248   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.4060   -4.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -2.1662   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428   -0.8816   -3.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    0.3152   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860    0.3974   -3.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -3.1708    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -3.0825    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -2.1638    2.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.3146    5.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -0.5771    7.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -1.0461    4.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    0.5681    3.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    0.7130    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.7630    3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    0.1694    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181    1.1420    3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3657    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    2.0979    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    1.5354   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 50  1  0
 46 40  1  0
 34 35  1  0
 35 37  1  0
 37 39  1  0
 39 40  1  0
  5  7  1  0
 40 41  1  0
 26 28  1  0
 46 47  1  1
 33 28  1  0
  9 10  1  6
 12  9  1  0
  9 11  1  0
 12 13  1  0
 12 65  1  1
  3  2  2  0
 37 38  2  0
 41 45  2  0
 13 18  1  0
 24 25  2  0
  8  7  1  0
 45 44  1  0
 44 43  1  0
 43 42  2  0
 42 41  1  0
 50 33  1  0
 18 19  2  0
  2  1  1  0
 18 20  1  0
  5  6  2  0
 20 21  1  0
  3  4  1  0
 22 23  1  6
  5  3  1  0
 26 27  1  6
 50 49  1  0
 50 94  1  6
 33 34  2  0
 35 36  1  0
 46 48  1  0
 28 29  1  0
 48 49  1  0
 29 30  1  0
 46 34  1  0
 30 31  1  0
 12 22  1  0
 30 32  2  0
  9  8  1  0
 13 14  1  0
  8 26  1  0
 14 15  1  0
 26 24  1  0
 15 16  1  0
 24 22  1  0
 15 17  2  0
  2 54  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  4 55  1  0
  4 56  1  0
  4 57  1  0
  8 58  1  6
 28 77  1  1
 13 66  1  1
 48 90  1  0
 48 91  1  0
 49 92  1  0
 49 93  1  0
 35 81  1  6
 40 83  1  6
 47 87  1  0
 47 88  1  0
 47 89  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 11 64  1  0
 45 86  1  0
 43 85  1  0
 42 84  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
 23 73  1  0
 23 74  1  0
 23 75  1  0
 27 76  1  0
 36 82  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.082  -5.428   2.018  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.157  -4.628   0.755  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.331  -4.967  -0.457  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.087  -6.221  -0.786  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.102  -4.084  -1.640  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.008  -4.512  -2.778  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.045  -2.776  -1.269  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.227  -1.805  -2.317  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.515  -0.991  -1.890  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.137  -0.290  -3.126  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.591  -2.008  -1.426  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.089  -0.004  -0.723  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.249   0.703   0.057  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.127   1.349  -0.865  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.845   2.388  -0.355  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.757   2.947  -1.402  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.752   2.812   0.788  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.944  -0.263   1.046  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.335  -0.988   1.827  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.300  -0.223   0.929  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.996  -1.079   1.835  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.078   0.990  -1.171  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.378   2.453  -1.380  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.662   0.525  -2.512  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.886   1.282  -3.459  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.042  -0.941  -2.581  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.497  -1.231  -3.915  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.220  -1.101  -1.572  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.375  -0.387  -2.076  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.394  -1.150  -2.560  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.522  -0.265  -2.993  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.407  -2.369  -2.643  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.936  -0.495  -0.182  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.245  -1.126   0.984  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.971  -2.457   1.024  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.282  -2.220   0.513  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.092  -3.178   2.379  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.903  -4.092   2.534  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.291  -2.789   3.390  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.337  -1.722   3.212  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.819  -1.319   4.566  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.555  -1.167   5.778  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.651  -0.801   6.745  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.598  -0.726   6.220  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.494  -1.051   4.908  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.929  -0.546   2.366  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.234   0.019   2.978  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.884   0.590   2.256  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.192   1.580   1.146  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.346   0.924  -0.235  0.00  0.00           C+0
HETATM   51  H   UNK     0       0.499  -4.887   2.769  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.366  -6.415   1.886  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.091  -5.576   2.414  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.712  -3.698   0.866  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.464  -6.737   0.100  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.449  -6.916  -1.341  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.962  -5.987  -1.403  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.483  -2.334  -3.244  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.226  -0.994  -3.962  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.572   0.566  -3.492  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.151   0.069  -2.922  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.730  -2.796  -2.176  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.567  -1.532  -1.291  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.323  -2.495  -0.485  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.639  -0.667   0.025  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.800   1.452   0.720  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.346   3.761  -0.973  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.441   2.169  -1.751  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.167   3.341  -2.233  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.770  -0.806   2.871  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.068  -0.949   1.668  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.739  -2.125   1.645  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.797   2.915  -0.484  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.463   3.087  -1.689  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.131   2.525  -2.172  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.896  -0.406  -4.259  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.450  -2.166  -1.502  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.343  -0.882  -3.370  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.886   0.315  -2.142  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.186   0.397  -3.795  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.466  -3.171   0.367  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.742  -3.083   0.534  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.490  -2.164   2.668  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.617  -1.315   5.925  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.729  -0.577   7.800  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.424  -1.046   4.355  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.034   0.568   3.904  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.732   0.713   2.292  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.962  -0.763   3.217  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.109   0.169   2.084  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.818   1.142   3.202  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.433   2.366   1.147  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.129   2.098   1.391  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.116   1.535  -0.734  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1   54                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   55   56   57                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   26   58                                             
CONECT    9   10   12   11    8                                             
CONECT   10    9   59   60   61                                             
CONECT   11    9   62   63   64                                             
CONECT   12    9   13   65   22                                             
CONECT   13   12   18   14   66                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   67   68   69                                             
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   70   71   72                                             
CONECT   22   50   23   12   24                                             
CONECT   23   22   73   74   75                                             
CONECT   24   25   26   22                                                  
CONECT   25   24                                                            
CONECT   26   28   27    8   24                                             
CONECT   27   26   76                                                       
CONECT   28   26   33   29   77                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   78   79   80                                             
CONECT   32   30                                                            
CONECT   33   28   50   34                                                  
CONECT   34   35   33   46                                                  
CONECT   35   34   37   36   81                                             
CONECT   36   35   82                                                       
CONECT   37   35   39   38                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   46   39   41   83                                             
CONECT   41   40   45   42                                                  
CONECT   42   43   41   84                                                  
CONECT   43   44   42   85                                                  
CONECT   44   45   43                                                       
CONECT   45   41   44   86                                                  
CONECT   46   40   47   48   34                                             
CONECT   47   46   87   88   89                                             
CONECT   48   46   49   90   91                                             
CONECT   49   50   48   92   93                                             
CONECT   50   22   33   49   94                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    8                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   40                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   45                                                            
CONECT   87   47                                                            
CONECT   88   47                                                            
CONECT   89   47                                                            
CONECT   90   48                                                            
CONECT   91   48                                                            
CONECT   92   49                                                            
CONECT   93   49                                                            
CONECT   94   50                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  196    0
END

RDKit          3D

94 98  0  0  0  0  0  0  0  0999 V2000
   -0.0816   -5.4284    2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -4.6284    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 70  1  0
 21 71  1  0
 21 72  1  0
 23 73  1  0
 23 74  1  0
 23 75  1  0
 27 76  1  0
 36 82  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄O₁₄

Average Mass

700.7340 Da

Monoisotopic Mass

700.27311 Da

IUPAC Name

(1R,2S,5R,6R,9R,12S,13S,14S,16S)-12-(acetyloxy)-16-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-9,13-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=O)O[C@@]([H])(C2=C([H])OC([H])=C2[H])[C@]2(C1=C1[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(O[H])C(=O)[C@](C([H])([H])[H])([C@@]1([H])C([H])([H])C2([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H44O14/c1-10-16(2)28(40)50-32-33(5,6)25(24(30(42)45-9)47-17(3)37)35(8)20-11-13-34(7)22(21(20)27(48-18(4)38)36(32,44)31(35)43)23(39)29(41)49-26(34)19-12-14-46-15-19/h10,12,14-15,20,23-27,32,39,44H,11,13H2,1-9H3/b16-10+/t20-,23+,24+,25-,26-,27-,32-,34+,35+,36-/m0/s1

InChI Key

JORNFRMQMMOOER-LBOLBQTPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichilia sinensis	JEOL database	Xu, J. -B., et al, J. Nat. Prod. 76, 1872 (2013)

Chemical Taxonomy

Classification

Not classified

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	2.93	ALOGPS
logP	2.96	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.06	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	202.17 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	170.16 m³·mol⁻¹	ChemAxon
Polarizability	69.57 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Xu, J. -B., et al. (2013). Xu, J. -B., et al, J. Nat. Prod. 76, 1872 (2013). J. Nat. Prod..

Showing NP-Card for trichinenlide M (NP0043756)

MOL for NP0043756 (trichinenlide M)

3D MOL for NP0043756 (trichinenlide M)

3D SDF for NP0043756 (trichinenlide M)

3D-SDF for NP0043756 (trichinenlide M)

PDB for NP0043756 (trichinenlide M)

3D PDB for NP0043756 (trichinenlide M)

SMILES for NP0043756 (trichinenlide M)

INCHI for NP0043756 (trichinenlide M)

Structure for NP0043756 (trichinenlide M)

3D Structure for NP0043756 (trichinenlide M)