NP-MRD: Showing NP-Card for (1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate (NP0270891)

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Record Information

Version

2.0

Created at

2022-09-08 16:59:27 UTC

Updated at

2022-09-08 16:59:27 UTC

NP-MRD ID

NP0270891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate

Description

(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]Pentadecan-9-yl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate is found in Zinnia peruviana. Based on a literature review very few articles have been published on (1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]Pentadecan-9-yl (2E)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082218592D          

 27 30  0  0  1  0            999 V2000
   -2.5652   -1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    1.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4580   -0.0373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7729   -0.4969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8284   -1.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -1.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -2.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -3.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -0.1335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5766   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -0.5611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7987    0.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2615    0.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    0.6897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0171    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    1.1493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6063    1.9725    0.0000 O   0  0  0  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  2  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 19 23  1  6  0  0  0
 22 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.7809    3.5550   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    3.0703   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.8248    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543    5.0273    0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    2.9548    1.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    1.6711    0.9239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0577    1.8223   -0.4917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2950    0.6094   -0.9165 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8620    0.3635   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    0.2893   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    0.4607   -1.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155    0.0274    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -0.0313   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791   -0.1653    1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -0.4333    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123   -0.5133   -0.8373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9760   -1.7603   -1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -1.8344   -2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133   -3.0298   -0.9075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8515   -3.0778   -1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5294   -2.1557   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597   -1.9597    0.5989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7132   -3.0068    0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -0.7107    0.5853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6713   -1.0301    1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    0.5290    1.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7052    0.7114    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    3.0106   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090    4.5384   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    1.6603    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    1.9759   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    0.7453   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029    0.6350   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -1.0654   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4734    0.2217    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325   -0.1258    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495   -1.2157    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545   -0.7966    3.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    0.4700    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -0.0994   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828   -0.9509   -2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -2.7803   -3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -3.9065   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -2.6933   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -1.2694   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -2.0399    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -1.4893    2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -1.7739    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -0.2005    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    0.3914    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    1.5506   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 12  2  0
 12 13  1  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  6 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  1
 24 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 23  1  0
 19 17  1  0
 17 18  2  3
 17 16  1  0
 16  8  1  0
  2  7  1  0
 16 24  1  0
 23 22  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 14 36  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
  8 32  1  6
  7 31  1  6
  6 30  1  1
  1 28  1  0
  1 29  1  0
 26 50  1  1
 27 51  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 22 46  1  1
 21 44  1  0
 21 45  1  0
 19 43  1  1
 18 41  1  0
 18 42  1  0
 16 40  1  6
M  END


  Mrv1652309082218592D          

 27 30  0  0  1  0            999 V2000
   -2.5652   -1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    1.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4580   -0.0373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7729   -0.4969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8284   -1.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -1.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -2.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -3.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -0.1335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5766   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915   -0.5611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7987    0.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2615    0.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    0.6897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0171    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    1.1493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6063    1.9725    0.0000 O   0  0  0  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  2  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 19 23  1  6  0  0  0
 22 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0270891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C2=C)[C@@H](O)[C@@]2(C)[C@H]3CO[C@H](O3)C(=C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-6-8(2)17(22)26-14-12-9(3)18(23)27-15(12)16(21)20(5)11-7-24-19(25-11)10(4)13(14)20/h6,11-16,19,21H,3-4,7H2,1-2,5H3/b8-6+/t11-,12+,13-,14-,15-,16-,19-,20+/m1/s1

> <INCHI_KEY>
VBBKEDBHUOQVKR-HGKQAZBQSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.405

> <EXACT_MASS>
376.152203113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.7752854106714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0^{2,10}.0^{4,8}]pentadecan-9-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
2.171171525

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.607416904427172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4079158460035535

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
93.45119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0^{2,10}.0^{4,8}]pentadecan-9-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.788  -1.875   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.215  -0.446   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.034   0.858   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.571   0.962   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.047   2.040   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.618   1.467   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.722  -0.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.443  -0.928   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.546  -2.464   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.929  -3.143   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.208  -2.285   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.033  -4.679   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.754  -5.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.415  -5.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.519  -6.894   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.060  -0.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.076  -1.288   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.633  -2.763   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.597  -1.047   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.357   0.292   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.784   1.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.309   2.164   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.355   0.720   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.043   1.287   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.032   2.827   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.235   2.145   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.132   3.682   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    8   17   24                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   19                                                       
CONECT   24   22   16   25   26                                             
CONECT   25   24                                                            
CONECT   26   24    6   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,4R,8S,9S,10R,12R)-3-Hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0,.0,]pentadecan-9-yl (2E)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₀H₂₄O₇

Average Mass

376.4050 Da

Monoisotopic Mass

376.15220 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C2=C)[C@@H](O)[C@@]2(C)[C@H]3CO[C@H](O3)C(=C)[C@H]12

InChI Identifier

InChI=1S/C20H24O7/c1-6-8(2)17(22)26-14-12-9(3)18(23)27-15(12)16(21)20(5)11-7-24-19(25-11)10(4)13(14)20/h6,11-16,19,21H,3-4,7H2,1-2,5H3/b8-6+/t11-,12+,13-,14-,15-,16-,19-,20+/m1/s1

InChI Key

VBBKEDBHUOQVKR-HGKQAZBQSA-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
Zinnia peruviana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Fatty acid ester
Oxepane
Dicarboxylic acid or derivatives
Fatty acyl
Gamma butyrolactone
Oxane
Meta-dioxolane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162994617

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate (NP0270891)

MOL for NP0270891 ((1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0270891 ((1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0270891 ((1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0270891 ((1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate)

PDB for NP0270891 ((1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0270891 ((1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0270891 ((1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0270891 ((1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate)

Structure for NP0270891 ((1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0270891 ((1s,2s,3s,4r,8s,9s,10r,12r)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadecan-9-yl (2e)-2-methylbut-2-enoate)