NP-MRD: Showing NP-Card for (1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one (NP0223183)

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Record Information

Version

2.0

Created at

2022-09-06 01:12:34 UTC

Updated at

2022-09-06 01:12:34 UTC

NP-MRD ID

NP0223183

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one

Description

(1R,3R,5R,8S,10S,13E,16S)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]Nonadec-13-en-18-one belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one is found in Sarcophyton crassocaule. Based on a literature review very few articles have been published on (1R,3R,5R,8S,10S,13E,16S)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]Nonadec-13-en-18-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062203122D          

 24 27  0  0  1  0            999 V2000
    4.0810   -2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -1.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -0.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743   -0.2736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1496    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244    0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3485   -0.4928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5512    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483   -0.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   -1.2867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9976   -1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225   -2.2667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2138   -2.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -2.0640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5984   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987   -1.0675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  2  1  6  0  0  0
  6 24  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    4.2753    1.5832    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.6444    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -0.3058   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -0.5059   -0.3066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.9357   -0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -0.7083   -0.4141 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6648   -1.9566    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700   -2.9439   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -4.0078   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -2.9136   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -1.8426   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -2.0724   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -0.8232    0.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8597   -0.8530    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -0.1351   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    0.3550   -0.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7729    1.5090    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    2.7037   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340    2.7874    0.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0272    3.8038   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373    2.9081    1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    1.7675    0.6463 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5498    1.6773    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.3988    0.5845 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3411    1.7140    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    2.2439    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -0.4535   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161   -2.3904    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -1.7022    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -3.5212   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -4.7603   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -4.4989   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -3.6597   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -0.8432   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -1.8195    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -2.3032   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -2.9152    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   -1.5819    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -1.1218    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    0.1193    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    0.4950   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    1.1601    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    1.7947    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946    2.7532   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    3.6278    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    3.3957   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466    4.6997   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    4.1543   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    0.8082    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    2.5101    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    1.8613   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    0.0992    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  6  1  0
  6  7  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  7  8  1  0
 16 13  1  0
 22 19  1  0
  2 24  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  6
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  1
 23 50  1  0
 23 51  1  0
 24 52  1  1
  6 27  1  6
  7 28  1  0
  7 29  1  0
  1 25  1  0
  1 26  1  0
M  END


  Mrv1652309062203122D          

 24 27  0  0  1  0            999 V2000
    4.0810   -2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130   -1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -1.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -0.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743   -0.2736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1496    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244    0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3485   -0.4928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5512    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1483   -0.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   -1.2867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9976   -1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225   -2.2667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2138   -2.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -2.0640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5984   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987   -1.0675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 22 21  1  6  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  2  1  6  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223183

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-12-6-5-8-19(3)16(23-19)7-9-20(4)17(24-20)11-14-13(2)18(21)22-15(14)10-12/h6,14-17H,2,5,7-11H2,1,3-4H3/b12-6+/t14-,15+,16+,17-,19+,20-/m1/s1

> <INCHI_KEY>
BCPHHLXSAMEHSU-ORPKBAQHSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70348610479252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5R,8S,10S,13E,16S)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0^{3,5}.0^{8,10}]nonadec-13-en-18-one

> <JCHEM_LOGP>
3.5184104450000007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.922976396831538

> <JCHEM_POLAR_SURFACE_AREA>
51.36

> <JCHEM_REFRACTIVITY>
91.42399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5R,8S,10S,13E,16S)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0^{3,5}.0^{8,10}]nonadec-13-en-18-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.618  -4.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.678  -2.849   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.468  -1.896   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.986  -2.315   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.000  -0.451   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.539  -0.511   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.613   0.593   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.105   0.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.524  -1.267   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.179   1.318   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.672   0.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.091  -0.542   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.584  -0.920   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.962   0.573   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.077  -1.298   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.003  -2.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.929  -3.506   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.436  -3.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.362  -4.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.466  -5.305   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.288  -5.335   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.869  -3.853   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.450  -2.371   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.958  -1.993   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   13   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   19   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₄

Average Mass

332.4400 Da

Monoisotopic Mass

332.19876 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H28O4/c1-12-6-5-8-19(3)16(23-19)7-9-20(4)17(24-20)11-14-13(2)18(21)22-15(14)10-12/h6,14-17H,2,5,7-11H2,1,3-4H3/b12-6+/t14-,15+,16+,17-,19+,20-/m1/s1

InChI Key

BCPHHLXSAMEHSU-ORPKBAQHSA-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
Sarcophyton crassocaule	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Gamma butyrolactone
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27024312

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162893402

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one (NP0223183)

MOL for NP0223183 ((1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one)

3D MOL for NP0223183 ((1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one)

3D SDF for NP0223183 ((1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one)

3D-SDF for NP0223183 ((1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one)

PDB for NP0223183 ((1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one)

3D PDB for NP0223183 ((1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one)

SMILES for NP0223183 ((1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one)

INCHI for NP0223183 ((1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one)

Structure for NP0223183 ((1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one)

3D Structure for NP0223183 ((1r,3r,5r,8s,10s,13e,16s)-5,10,14-trimethyl-19-methylidene-4,9,17-trioxatetracyclo[14.3.0.0³,⁵.0⁸,¹⁰]nonadec-13-en-18-one)