NP-MRD: Showing NP-Card for flexilarin B (NP0038556)

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Record Information

Version

2.0

Created at

2021-06-20 21:13:00 UTC

Updated at

2021-06-30 00:11:24 UTC

NP-MRD ID

NP0038556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

flexilarin B

Provided By

JEOL Database JEOL Logo

Description

Flexilarin B belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. flexilarin B is found in Sinularia flexibilis. flexilarin B was first documented in 2009 (Lin, Y.-S., et al.). Based on a literature review very few articles have been published on Flexilarin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123133D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202123133D          

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   -0.8024   -0.6781   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -1.5021    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -3.2004   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -2.0456   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -1.8888   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689   -3.9646    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -4.1033    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -2.1197    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -3.4292    2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -2.7903    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -3.3100    3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.7851    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    0.0913    3.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.3877    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    0.0143    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    2.3535    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    1.8987    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.7450    3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    1.6343    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    3.3772    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673    3.4735   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    4.0807   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    2.9957   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 31  1  6  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 18  1  0  0  0  0
 10  9  1  0  0  0  0
 25  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
 15 14  1  0  0  0  0
 21 23  1  0  0  0  0
 18 16  2  0  0  0  0
 13 39  1  6  0  0  0
  3  4  2  0  0  0  0
 16 15  1  0  0  0  0
  2  1  2  3  0  0  0
 21 22  1  1  0  0  0
 13 12  1  0  0  0  0
 13 10  1  0  0  0  0
 10 12  1  0  0  0  0
 24 21  1  0  0  0  0
 10 11  1  1  0  0  0
 24 55  1  6  0  0  0
 16 17  1  0  0  0  0
  9  8  1  0  0  0  0
  5  6  1  0  0  0  0
 24 23  1  0  0  0  0
 13 14  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 18 47  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038556

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-14-7-6-11-20(3)18(25-20)13-16(15(2)19(22)23-5)10-12-21(4)17(24-21)9-8-14/h7,16-18H,2,6,8-13H2,1,3-5H3/b14-7-/t16-,17+,18-,20+,21+/m0/s1

> <INCHI_KEY>
TVVNXCQSQGSPEY-NIPNQENISA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.483

> <EXACT_MASS>
348.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41542612629969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1S,3S,6R,8R,11Z,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.0^{6,8}]hexadec-11-en-3-yl]prop-2-enoate

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.308598173333333

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9229732700633257

> <JCHEM_POLAR_SURFACE_AREA>
51.36

> <JCHEM_REFRACTIVITY>
98.09279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1S,3S,6R,8R,11Z,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.0^{6,8}]hexadec-11-en-3-yl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   -1.0103    2.3581   -4.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    2.0613   -3.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    1.7756   -2.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    1.4341   -1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    1.9476   -3.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.6842   -3.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    1.9968   -1.8086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4602    0.6192   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -0.5768   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -1.8465   -1.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2209   -2.1704   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -2.9741   -1.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -2.4317   -0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6549   -3.3747    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -2.6617    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -1.7575    2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -2.4465    2.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.4393    2.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    0.4156    2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    1.8760    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    2.6831    1.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1514    2.6067    2.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    4.0427    1.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    3.2495    0.3073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0728    3.1222   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    2.5632   -4.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    2.4061   -5.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    1.8473   -4.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    2.3711   -3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    0.6437   -3.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    2.1862   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    0.4650   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    0.6258   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -0.4160   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -0.6781   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -1.5021    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -3.2004   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -2.0456   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -1.8888   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689   -3.9646    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -4.1033    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -2.1197    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -3.4292    2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -2.7903    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -3.3100    3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.7851    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    0.0913    3.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.3877    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    0.0143    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    2.3535    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    1.8987    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.7450    3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    1.6343    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    3.3772    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673    3.4735   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    4.0807   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    2.9957   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 31  1  6
 24 25  1  0
  7  8  1  0
 20 19  1  0
 20 21  1  0
 19 18  1  0
 10  9  1  0
 25  7  1  0
  7  2  1  0
  2  3  1  0
  3  5  1  0
 15 14  1  0
 21 23  1  0
 18 16  2  0
 13 39  1  6
  3  4  2  0
 16 15  1  0
  2  1  2  3
 21 22  1  1
 13 12  1  0
 13 10  1  0
 10 12  1  0
 24 21  1  0
 10 11  1  1
 24 55  1  6
 16 17  1  0
  9  8  1  0
  5  6  1  0
 24 23  1  0
 13 14  1  0
 20 50  1  0
 20 51  1  0
 19 48  1  0
 19 49  1  0
 18 47  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 15 42  1  0
 15 43  1  0
 14 40  1  0
 14 41  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 25 56  1  0
 25 57  1  0
  1 26  1  0
  1 27  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.010   2.358  -4.247  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.515   2.061  -3.031  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.943   1.776  -2.837  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.427   1.434  -1.768  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.641   1.948  -3.989  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.039   1.684  -3.866  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.423   1.997  -1.809  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.460   0.619  -1.117  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.663  -0.577  -2.050  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.834  -1.847  -1.250  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.221  -2.170  -0.785  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.127  -2.974  -1.789  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.605  -2.432  -0.565  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.655  -3.375   0.595  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.854  -2.662   1.940  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.286  -1.758   2.375  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.611  -2.446   2.589  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.166  -0.439   2.639  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.066   0.416   2.504  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.723   1.876   2.166  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.927   2.683   1.726  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.151   2.607   2.594  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.588   4.043   1.398  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.073   3.249   0.307  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.073   3.122  -0.806  0.00  0.00           C+0
HETATM   26  H   UNK     0      -2.066   2.563  -4.394  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.389   2.406  -5.137  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.501   1.847  -4.843  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.497   2.371  -3.147  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.209   0.644  -3.572  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.453   2.186  -2.146  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.547   0.465  -0.532  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.285   0.626  -0.394  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.542  -0.416  -2.685  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.802  -0.678  -2.722  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.515  -1.502   0.030  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.316  -3.200  -0.429  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.939  -2.046  -1.603  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.331  -1.889  -0.619  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.269  -3.965   0.609  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.464  -4.103   0.467  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.804  -2.120   1.917  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.978  -3.429   2.715  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.025  -2.790   1.636  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.489  -3.310   3.251  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.353  -1.785   3.049  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.048   0.091   3.002  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.611   0.388   3.456  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.734   0.014   1.738  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.291   2.353   3.055  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.061   1.899   1.403  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.888   2.745   3.647  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.641   1.634   2.481  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.884   3.377   2.330  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.067   3.474  -0.060  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.062   4.081  -1.343  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.060   2.996  -0.411  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    7    3    1                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5   28   29   30                                             
CONECT    7   31    8   25    2                                             
CONECT    8    7    9   32   33                                             
CONECT    9   10    8   34   35                                             
CONECT   10    9   13   12   11                                             
CONECT   11   10   36   37   38                                             
CONECT   12   13   10                                                       
CONECT   13   39   12   10   14                                             
CONECT   14   15   13   40   41                                             
CONECT   15   14   16   42   43                                             
CONECT   16   18   15   17                                                  
CONECT   17   16   44   45   46                                             
CONECT   18   19   16   47                                                  
CONECT   19   20   18   48   49                                             
CONECT   20   19   21   50   51                                             
CONECT   21   20   23   22   24                                             
CONECT   22   21   52   53   54                                             
CONECT   23   21   24                                                       
CONECT   24   25   21   55   23                                             
CONECT   25   24    7   56   57                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    6                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
   -1.0103    2.3581   -4.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    2.0613   -3.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    1.7756   -2.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    1.4341   -1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    1.9476   -3.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.6842   -3.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    1.9968   -1.8086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4602    0.6192   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -0.5768   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -1.8465   -1.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2209   -2.1704   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -2.9741   -1.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -2.4317   -0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6549   -3.3747    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -2.6617    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -1.7575    2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -2.4465    2.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -0.4393    2.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    0.4156    2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    1.8760    2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    2.6831    1.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1514    2.6067    2.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    4.0427    1.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0727    3.2495    0.3073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0728    3.1222   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    2.5632   -4.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    2.4061   -5.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    1.8473   -4.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    2.3711   -3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    0.6437   -3.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    2.1862   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465    0.4650   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    0.6258   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -0.4160   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -0.6781   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -1.5021    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -3.2004   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -2.0456   -1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -1.8888   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689   -3.9646    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641   -4.1033    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -2.1197    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -3.4292    2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -2.7903    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -3.3100    3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.7851    3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    0.0913    3.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    0.3877    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    0.0143    1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    2.3535    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    1.8987    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    2.7450    3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    1.6343    2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    3.3772    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0673    3.4735   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    4.0807   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604    2.9957   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 31  1  6
 24 25  1  0
  7  8  1  0
 20 19  1  0
 20 21  1  0
 19 18  1  0
 10  9  1  0
 25  7  1  0
  7  2  1  0
  2  3  1  0
  3  5  1  0
 15 14  1  0
 21 23  1  0
 18 16  2  0
 13 39  1  6
  3  4  2  0
 16 15  1  0
  2  1  2  3
 21 22  1  1
 13 12  1  0
 13 10  1  0
 10 12  1  0
 24 21  1  0
 10 11  1  1
 24 55  1  6
 16 17  1  0
  9  8  1  0
  5  6  1  0
 24 23  1  0
 13 14  1  0
 20 50  1  0
 20 51  1  0
 19 48  1  0
 19 49  1  0
 18 47  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 15 42  1  0
 15 43  1  0
 14 40  1  0
 14 41  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 25 56  1  0
 25 57  1  0
  1 26  1  0
  1 27  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₄

Average Mass

348.4830 Da

Monoisotopic Mass

348.23006 Da

IUPAC Name

methyl 2-[(1S,3S,6R,8R,11Z,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.0^{6,8}]hexadec-11-en-3-yl]prop-2-enoate

Traditional Name

methyl 2-[(1S,3S,6R,8R,11Z,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.0^{6,8}]hexadec-11-en-3-yl]prop-2-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H32O4/c1-14-7-6-11-20(3)18(25-20)13-16(15(2)19(22)23-5)10-12-21(4)17(24-21)9-8-14/h7,16-18H,2,6,8-13H2,1,3-5H3/b14-7-/t16-,17+,18-,20+,21+/m0/s1

InChI Key

TVVNXCQSQGSPEY-NIPNQENISA-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
Sinularia flexibilis	JEOL database	Lin, Y.-S., et al, Tetrahedron 65, 9157 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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
logP	4.1	ALOGPS
logP	4.31	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	98.09 m³·mol⁻¹	ChemAxon
Polarizability	39.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

102299787

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin, Y.-S., et al. (2009). Lin, Y.-S., et al, Tetrahedron 65, 9157 (2009). Tetrahedron.

Showing NP-Card for flexilarin B (NP0038556)

MOL for NP0038556 (flexilarin B)

3D MOL for NP0038556 (flexilarin B)

3D SDF for NP0038556 (flexilarin B)

3D-SDF for NP0038556 (flexilarin B)

PDB for NP0038556 (flexilarin B)

3D PDB for NP0038556 (flexilarin B)

SMILES for NP0038556 (flexilarin B)

INCHI for NP0038556 (flexilarin B)

Structure for NP0038556 (flexilarin B)

3D Structure for NP0038556 (flexilarin B)