NP-MRD: Showing NP-Card for Voamatin C (NP0075889)

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Record Information

Version

2.0

Created at

2022-04-28 21:06:10 UTC

Updated at

2022-04-28 21:06:10 UTC

NP-MRD ID

NP0075889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Voamatin C

Description

Voamatin C is found in Astrotrichilia voamatata.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223062D          

 54 58  0  0  1  0            999 V2000
   -4.5365   -3.0004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8549   -3.4651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7932   -4.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980   -4.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138   -4.7260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6263   -4.0116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3248   -3.2436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7856   -2.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6624   -2.3652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8488   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0760   -3.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761   -3.7448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4493   -4.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5838   -5.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8445   -3.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5407   -2.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9553   -1.6185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5379   -0.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7069   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2878   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7803   -1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2693   -2.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0523   -2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0473   -1.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2612   -0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3629   -2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -4.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785   -5.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3205   -6.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -3.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -4.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5767   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2912   -3.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135   -2.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265   -1.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 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  2  0  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 17 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 16 27  1  6  0  0  0
  6 28  1  1  0  0  0
  5 29  1  6  0  0  0
 29 30  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  2 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  1 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

116120  0  0  0  0  0  0  0  0999 V2000
   -4.3784    2.6523   -2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127    1.9760   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6749    1.5596   -1.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5539    1.5295   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6602    1.9278    0.4941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7108    3.4306    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9436    1.2304    1.7723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8591    2.0166    2.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2101    1.8134    2.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5977    2.7769    3.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5497    3.4897    4.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4909    3.0790    3.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666    0.9874    2.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257    1.5073    2.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905    1.6318    3.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    1.9150    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7983   -0.5622   -1.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7872   -1.6104   -0.7568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0927   -1.3060    0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3779   -1.7240    2.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7911    1.2978    3.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2680    1.3785    3.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4457   -3.7908   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3504   -1.6251   -3.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216   -2.0045   -2.9603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5918   -2.1175   -3.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7371   -2.4794   -3.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673   -1.0461   -1.8922 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7090    2.2008    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1366    2.3710    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2477    0.5780    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2113    2.1299    3.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3951    0.3300    3.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7667    2.0146    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8768   -1.0554   -4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -2.6483   -5.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48112  1  1
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 46110  1  0
 46111  1  0
 49113  1  0
M  END


  Mrv1652304282223062D          

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   -3.2458   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -3.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9356   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
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 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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  9 21  1  0  0  0  0
 17 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 16 27  1  6  0  0  0
  6 28  1  1  0  0  0
  5 29  1  6  0  0  0
 29 30  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  2 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  1 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)C[C@@H](C4=C)C(=O)[C@@]2(C)[C@H](OC1(C)C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H62O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(46)51-38-35(50-29(3)45)39-42(7,32(26-44)53-40(38,4)5)36(48)31-24-41(6)37(30-22-23-49-27-30)52-34(47)25-43(41,54-39)28(31)2/h22-23,26-27,31-32,35,37-39H,2,8-21,24-25H2,1,3-7H3/t31?,32-,35-,37+,38-,39+,41+,42-,43+/m1/s1

> <INCHI_KEY>
ZJKRXJKDQHQSET-GQUWWBCBSA-N

> <FORMULA>
C43H62O11

> <MOLECULAR_WEIGHT>
754.958

> <EXACT_MASS>
754.429212816

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
84.9863123536124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,5R,8S,9R,11S,13S,14R)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0^{1,13}.0^{3,9}]octadecan-5-yl hexadecanoate

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
8.434750471666668

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.92190284949463

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.58702553166366

> <JCHEM_PKA_STRONGEST_BASIC>
-2.853074798628409

> <JCHEM_POLAR_SURFACE_AREA>
144.64000000000001

> <JCHEM_REFRACTIVITY>
198.08310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5R,8S,9R,11S,13S,14R)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0^{1,13}.0^{3,9}]octadecan-5-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -8.468  -5.601   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.196  -6.468   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.081  -8.004   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.210  -9.051   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.732  -8.822   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.502  -7.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.940  -6.055   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -10.800  -4.699   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -12.437  -4.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.785  -5.766   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.342  -6.305   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.395  -6.990   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.039  -7.912   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -12.290  -9.432   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -14.643  -5.952   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.076  -4.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.850  -3.021   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -14.071  -1.677   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -12.520  -1.655   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -11.765  -0.313   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -11.737  -2.983   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.390  -3.012   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.303  -4.252   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.764  -3.767   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -18.755  -2.227   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -17.288  -1.760   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -15.611  -4.521   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.086  -8.913   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.600 -10.094   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.932 -11.482   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.548  -7.854   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.059  -9.156   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.862  -5.698   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.528  -6.468   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.528  -8.008   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.195  -5.698   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.861  -6.468   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.527  -5.698   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.806  -6.468   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.140  -5.698   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.474  -6.468   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.807  -5.698   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.141  -6.468   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.475  -5.698   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.808  -6.468   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.142  -5.698   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.476  -6.468   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.809  -5.698   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.143  -6.468   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.477  -5.698   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.239  -4.078   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.443  -3.118   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.876  -3.680   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.213  -1.595   0.000  0.00  0.00           C+0
CONECT    1    2    7   51                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   31   32                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   13   28                                             
CONECT    7    6    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16   21                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12    6   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15    9   17   27                                             
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    9                                                       
CONECT   22   17   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   16                                                            
CONECT   28    6                                                            
CONECT   29    5   30                                                       
CONECT   30   29                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    2   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51    1   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₂O₁₁

Average Mass

754.9580 Da

Monoisotopic Mass

754.42921 Da

IUPAC Name

(1S,3R,4S,5R,8S,9R,11S,13S,14R)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0^{1,13}.0^{3,9}]octadecan-5-yl hexadecanoate

Traditional Name

(1S,3R,4S,5R,8S,9R,11S,13S,14R)-4-(acetyloxy)-8-formyl-14-(furan-3-yl)-6,6,9,13-tetramethyl-18-methylidene-10,16-dioxo-2,7,15-trioxatetracyclo[9.6.1.0^{1,13}.0^{3,9}]octadecan-5-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H]2O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)C[C@@H](C4=C)C(=O)[C@@]2(C)[C@H](OC1(C)C)C=O

InChI Identifier

InChI=1S/C43H62O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(46)51-38-35(50-29(3)45)39-42(7,32(26-44)53-40(38,4)5)36(48)31-24-41(6)37(30-22-23-49-27-30)52-34(47)25-43(41,54-39)28(31)2/h22-23,26-27,31-32,35,37-39H,2,8-21,24-25H2,1,3-7H3/t31?,32-,35-,37+,38-,39+,41+,42-,43+/m1/s1

InChI Key

ZJKRXJKDQHQSET-GQUWWBCBSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Astrotrichilia voamatata	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.78	ALOGPS
logP	8.43	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	144.64 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	198.08 m³·mol⁻¹	ChemAxon
Polarizability	84.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Voamatin C (NP0075889)

MOL for NP0075889 (Voamatin C)

3D MOL for NP0075889 (Voamatin C)

3D SDF for NP0075889 (Voamatin C)

3D-SDF for NP0075889 (Voamatin C)

PDB for NP0075889 (Voamatin C)

3D PDB for NP0075889 (Voamatin C)

SMILES for NP0075889 (Voamatin C)

INCHI for NP0075889 (Voamatin C)

Structure for NP0075889 (Voamatin C)

3D Structure for NP0075889 (Voamatin C)