NP-MRD: Showing NP-Card for cespihypotin G (NP0025136)

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Record Information

Version

2.0

Created at

2021-06-19 17:19:54 UTC

Updated at

2021-06-29 23:49:52 UTC

NP-MRD ID

NP0025136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cespihypotin G

Provided By

JEOL Database JEOL Logo

Description

cespihypotin G is found in Cespitularia hypotentaculata. cespihypotin G was first documented in 2007 (Shen, Y.-E., et al.). Based on a literature review very few articles have been published on Cespihypotin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119193D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119193D          

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   -0.5934   -3.6899   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -3.4197   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -2.9385   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -2.3128    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    0.4334    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    1.4704    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.4960    4.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -0.7312    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -1.6996    3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    1.0237    2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802    2.2280    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    3.3543    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    3.3032   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    2.6710    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.7774   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.1012   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  2  3  0  0  0
 11 12  1  1  0  0  0
 14 16  1  0  0  0  0
 11 13  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
 19 17  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 10 14  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 17 18  1  0  0  0  0
 24 25  1  0  0  0  0
  8  7  1  0  0  0  0
  5  4  1  0  0  0  0
  3  4  1  0  0  0  0
  2 22  1  0  0  0  0
 14 15  1  1  0  0  0
 22 20  1  0  0  0  0
  5 32  1  6  0  0  0
 17 16  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  1  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 19 49  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 20 50  1  6  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
 21 51  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 24 54  1  1  0  0  0
 25 55  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
 15 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])O[C@]2(O[H])C([H])([H])\C(=C([H])/[C@@]([H])(O[H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]11O[C@@]21C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-12-5-6-14-7-8-18-16(22)24-19(23,11-13(2)10-15(21)9-12)20(18,25-18)17(14,3)4/h10,14-16,21-23H,1,5-9,11H2,2-4H3/b13-10-/t14-,15+,16+,18-,19-,20-/m1/s1

> <INCHI_KEY>
BKKZGQQWVCLVFK-ZICKHSEZSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.248500843282024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,6Z,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.0^{1,15}.0^{4,15}]octadec-6-ene-2,4,8-triol

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
2.5321304026666667

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.330708339822452

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.572459596177785

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3862331747950707

> <JCHEM_POLAR_SURFACE_AREA>
82.45

> <JCHEM_REFRACTIVITY>
93.39229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,6Z,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.0^{1,15}.0^{4,15}]octadec-6-ene-2,4,8-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.3140    0.5240   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    1.2303   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    0.9863   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.4459   -2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -1.1645   -2.4430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8721   -0.4588   -3.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -0.5017   -3.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -0.1484   -1.7447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6739    0.7697   -1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.5582   -0.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6523   -1.5773   -1.0725 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3844   -1.8279    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -2.9746   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.5761    0.6200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6691   -1.8627    1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    0.4626    1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.3486    2.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982   -0.7026    3.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    1.1650    2.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    2.2904    1.0662 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1933    3.5007    1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.4180    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785   -0.1600    0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -0.1172   -1.1710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7095   -1.2770   -1.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    0.7571    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -0.2916   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    1.3860   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.6303   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369   -1.1137   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.3839   -3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -2.1176   -2.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    0.5939   -3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.8975   -4.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920    0.2081   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -1.4900   -3.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -2.2787    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -2.5224   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -0.9101    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -3.6899   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -3.4197   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -2.9385   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -2.3128    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    0.4334    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    1.4704    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.4960    4.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -0.7312    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -1.6996    3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    1.0237    2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802    2.2280    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    3.3543    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    3.3032   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    2.6710    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.7774   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.1012   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5 11  1  0
 11 10  1  0
  2  1  2  3
 11 12  1  1
 14 16  1  0
 11 13  1  0
  8 10  1  0
  2  3  1  0
 19 17  2  0
 20 21  1  0
 19 20  1  0
 10 14  1  0
 14 23  1  0
 23 24  1  0
 24  8  1  0
 17 18  1  0
 24 25  1  0
  8  7  1  0
  5  4  1  0
  3  4  1  0
  2 22  1  0
 14 15  1  1
 22 20  1  0
  5 32  1  6
 17 16  1  0
  8  9  1  6
 10  9  1  1
 16 44  1  0
 16 45  1  0
 19 49  1  0
 22 52  1  0
 22 53  1  0
 20 50  1  6
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
 21 51  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
  7 35  1  0
  7 36  1  0
  6 33  1  0
  6 34  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 24 54  1  1
 25 55  1  0
  4 30  1  0
  4 31  1  0
 15 43  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.314   0.524  -0.094  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.237   1.230  -0.483  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.482   0.986  -1.780  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.433  -0.446  -2.356  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.049  -1.165  -2.443  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.872  -0.459  -3.483  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.371  -0.502  -3.169  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.634  -0.148  -1.745  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.674   0.770  -1.219  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.719  -0.558  -0.654  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.652  -1.577  -1.073  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.384  -1.828   0.031  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.315  -2.975  -1.305  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.535  -0.576   0.620  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.669  -1.863   1.188  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.087   0.463   1.688  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.713   0.349   2.326  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.598  -0.703   3.404  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.333   1.165   2.065  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.411   2.290   1.066  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.193   3.501   1.798  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.775   2.418   0.351  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.878  -0.160   0.252  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.998  -0.117  -1.171  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.710  -1.277  -1.565  0.00  0.00           O+0
HETATM   26  H   UNK     0       3.840   0.757   0.828  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.723  -0.292  -0.679  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.476   1.386  -1.686  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.962   1.630  -2.532  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.137  -1.114  -1.852  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.814  -0.384  -3.386  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.316  -2.118  -2.926  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.580   0.594  -3.584  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.702  -0.898  -4.474  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.892   0.208  -3.823  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.774  -1.490  -3.410  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.070  -2.279   0.918  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.164  -2.522  -0.304  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.867  -0.910   0.352  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.593  -3.690  -1.717  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.677  -3.420  -0.374  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.167  -2.938  -1.986  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.296  -2.313   0.596  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.820   0.433   2.507  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.216   1.470   1.272  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.310  -0.496   4.209  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.402  -0.731   3.848  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.807  -1.700   3.009  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.251   1.024   2.635  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.380   2.228   0.318  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.600   3.354   2.341  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.745   3.303  -0.300  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.538   2.671   1.102  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.553   0.777  -1.470  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.630  -1.101  -1.306  0.00  0.00           H+0
CONECT    1    2   26   27                                                  
CONECT    2    1    3   22                                                  
CONECT    3    2    4   28   29                                             
CONECT    4    5    3   30   31                                             
CONECT    5    6   11    4   32                                             
CONECT    6    7    5   33   34                                             
CONECT    7    6    8   35   36                                             
CONECT    8   10   24    7    9                                             
CONECT    9    8   10                                                       
CONECT   10   11    8   14    9                                             
CONECT   11    5   10   12   13                                             
CONECT   12   11   37   38   39                                             
CONECT   13   11   40   41   42                                             
CONECT   14   16   10   23   15                                             
CONECT   15   14   43                                                       
CONECT   16   14   17   44   45                                             
CONECT   17   19   18   16                                                  
CONECT   18   17   46   47   48                                             
CONECT   19   17   20   49                                                  
CONECT   20   21   19   22   50                                             
CONECT   21   20   51                                                       
CONECT   22    2   20   52   53                                             
CONECT   23   14   24                                                       
CONECT   24   23    8   25   54                                             
CONECT   25   24   55                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

RDKit          3D

55 58  0  0  0  0  0  0  0  0999 V2000
    3.3140    0.5240   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    1.2303   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4331   -0.4459   -2.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -1.1645   -2.4430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8721   -0.4588   -3.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3844   -1.8279    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -2.9746   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3328    1.1650    2.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    2.2904    1.0662 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1933    3.5007    1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.4180    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785   -0.1600    0.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -0.1172   -1.1710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7095   -1.2770   -1.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    0.7571    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -0.2916   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    1.3860   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.6303   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369   -1.1137   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -0.3839   -3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -2.1176   -2.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    0.5939   -3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.8975   -4.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920    0.2081   -3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -1.4900   -3.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -2.2787    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -2.5224   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -0.9101    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934   -3.6899   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -3.4197   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -2.9385   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -2.3128    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    0.4334    2.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    1.4704    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.4960    4.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -0.7312    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -1.6996    3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    1.0237    2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802    2.2280    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    3.3543    2.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    3.3032   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    2.6710    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.7774   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.1012   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5 11  1  0
 11 10  1  0
  2  1  2  3
 11 12  1  1
 14 16  1  0
 11 13  1  0
  8 10  1  0
  2  3  1  0
 19 17  2  0
 20 21  1  0
 19 20  1  0
 10 14  1  0
 14 23  1  0
 23 24  1  0
 24  8  1  0
 17 18  1  0
 24 25  1  0
  8  7  1  0
  5  4  1  0
  3  4  1  0
  2 22  1  0
 14 15  1  1
 22 20  1  0
  5 32  1  6
 17 16  1  0
  8  9  1  6
 10  9  1  1
 16 44  1  0
 16 45  1  0
 19 49  1  0
 22 52  1  0
 22 53  1  0
 20 50  1  6
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
 21 51  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
  7 35  1  0
  7 36  1  0
  6 33  1  0
  6 34  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 24 54  1  1
 25 55  1  0
  4 30  1  0
  4 31  1  0
 15 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₅

Average Mass

350.4550 Da

Monoisotopic Mass

350.20932 Da

IUPAC Name

(1S,2S,4R,6Z,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.0^{1,15}.0^{4,15}]octadec-6-ene-2,4,8-triol

Traditional Name

(1S,2S,4R,6Z,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.0^{1,15}.0^{4,15}]octadec-6-ene-2,4,8-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])O[C@]2(O[H])C([H])([H])\C(=C([H])/[C@@]([H])(O[H])C([H])([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]11O[C@@]21C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H30O5/c1-12-5-6-14-7-8-18-16(22)24-19(23,11-13(2)10-15(21)9-12)20(18,25-18)17(14,3)4/h10,14-16,21-23H,1,5-9,11H2,2-4H3/b13-10-/t14-,15+,16+,18-,19-,20-/m1/s1

InChI Key

BKKZGQQWVCLVFK-ZICKHSEZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Cespitularia hypotentaculata	JEOL database	Shen, Y.-E., et al, Tetrahedron 63, 10914 (2007)

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

Oxepane
Para-dioxane
Monosaccharide
Oxolane
Hemiacetal
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
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	1.15	ALOGPS
logP	2.53	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	10.57	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.45 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.39 m³·mol⁻¹	ChemAxon
Polarizability	37.25 Å³	ChemAxon
Number of Rings	4	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

101438674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen, Y.-E., et al. (2007). Shen, Y.-E., et al, Tetrahedron 63, 10914 (2007). Tetrahedron.

Showing NP-Card for cespihypotin G (NP0025136)

MOL for NP0025136 (cespihypotin G)

3D MOL for NP0025136 (cespihypotin G)

3D SDF for NP0025136 (cespihypotin G)

3D-SDF for NP0025136 (cespihypotin G)

PDB for NP0025136 (cespihypotin G)

3D PDB for NP0025136 (cespihypotin G)

SMILES for NP0025136 (cespihypotin G)

INCHI for NP0025136 (cespihypotin G)

Structure for NP0025136 (cespihypotin G)

3D Structure for NP0025136 (cespihypotin G)